1-[1-[(3aR,6aS)-5-[(3,4-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-methyl-4-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
C123H155ClN22O11 — CID 161227493
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[1-[(3aR,6aS)-5-[(3,4-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-methyl-4-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cc(C)cc(N5CCCC5)c4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4ccc(-c5ccccc5)cc4C)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4ccc(Cl)cc4N4CCCC4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CCCC3)CC2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(OCc4ccc(C)c(C)c4)C[C@H]3C2)n1
InChIInChI=1S/C28H32N4O2.C26H35N5O2.C25H32ClN5O2.C22H29N5O2.C22H27N3O3/c1-21-18-24(23-6-4-3-5-7-23)8-9-25(21)19-30-15-11-28(20-30)12-16-31(17-13-28)27(34)32-14-10-26(29-32)22(2)33;1-20-15-22(17-23(16-20)29-9-3-4-10-29)18-28-12-6-26(19-28)7-13-30(14-8-26)25(33)31-11-5-24(27-31)21(2)32;1-19(32)22-6-12-31(27-22)24(33)30-14-8-25(9-15-30)7-13-28(18-25)17-20-4-5-21(26)16-23(20)29-10-2-3-11-29;1-17-5-6-19(21(15-17)25-8-3-4-9-25)16-24-11-13-26(14-12-24)22(29)27-10-7-20(23-27)18(2)28;1-14-4-5-17(8-15(14)2)13-28-20-9-18-11-24(12-19(18)10-20)22(27)25-7-6-21(23-25)16(3)26/h3-10,14,18H,11-13,15-17,19-20H2,1-2H3;5,11,15-17H,3-4,6-10,12-14,18-19H2,1-2H3;4-6,12,16H,2-3,7-11,13-15,17-18H2,1H3;5-7,10,15H,3-4,8-9,11-14,16H2,1-2H3;4-8,18-20H,9-13H2,1-3H3/t;;;;18-,19+,20?
InChIKeyUYHXUGFJNGTYSY-NDDWNHPMSA-N
MW2153.19 g/mol
LogP19.64
Rot. Bonds20
About 1-[1-[(3aR,6aS)-5-[(3,4-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-methyl-4-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
1-[1-[(3aR,6aS)-5-[(3,4-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-methyl-4-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone (PubChem CID 161227493) has the molecular formula C123H155ClN22O11 and a molecular weight of 2153.19 g/mol. Its IUPAC name is 1-[1-[(3aR,6aS)-5-[(3,4-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-methyl-4-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone.
Molecular Properties
| Compound Name | 1-[1-[(3aR,6aS)-5-[(3,4-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-methyl-4-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone |
|---|---|
| PubChem CID | 161227493 |
| Molecular Formula | C123H155ClN22O11 |
| Molecular Weight | 2153.19 g/mol |
| Exact Mass | 2151.19 |
| IUPAC Name | 1-[1-[(3aR,6aS)-5-[(3,4-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-methyl-4-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone |
| SMILES | CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cc(C)cc(N5CCCC5)c4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4ccc(-c5ccccc5)cc4C)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4ccc(Cl)cc4N4CCCC4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CCCC3)CC2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(OCc4ccc(C)c(C)c4)C[C@H]3C2)n1 |
| InChI | InChI=1S/C28H32N4O2.C26H35N5O2.C25H32ClN5O2.C22H29N5O2.C22H27N3O3/c1-21-18-24(23-6-4-3-5-7-23)8-9-25(21)19-30-15-11-28(20-30)12-16-31(17-13-28)27(34)32-14-10-26(29-32)22(2)33;1-20-15-22(17-23(16-20)29-9-3-4-10-29)18-28-12-6-26(19-28)7-13-30(14-8-26)25(33)31-11-5-24(27-31)21(2)32;1-19(32)22-6-12-31(27-22)24(33)30-14-8-25(9-15-30)7-13-28(18-25)17-20-4-5-21(26)16-23(20)29-10-2-3-11-29;1-17-5-6-19(21(15-17)25-8-3-4-9-25)16-24-11-13-26(14-12-24)22(29)27-10-7-20(23-27)18(2)28;1-14-4-5-17(8-15(14)2)13-28-20-9-18-11-24(12-19(18)10-20)22(27)25-7-6-21(23-25)16(3)26/h3-10,14,18H,11-13,15-17,19-20H2,1-2H3;5,11,15-17H,3-4,6-10,12-14,18-19H2,1-2H3;4-6,12,16H,2-3,7-11,13-15,17-18H2,1H3;5-7,10,15H,3-4,8-9,11-14,16H2,1-2H3;4-8,18-20H,9-13H2,1-3H3/t;;;;18-,19+,20? |
| InChIKey | UYHXUGFJNGTYSY-NDDWNHPMSA-N |
| XLogP | 19.64 |
| TPSA | 307.91 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 157 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2153.19 |
| LogP ≤ 5 | 19.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 28 |
Frequently Asked Questions
What is the IUPAC name of 1-[1-[(3aR,6aS)-5-[(3,4-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-methyl-4-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?
The IUPAC name of 1-[1-[(3aR,6aS)-5-[(3,4-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-methyl-4-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone (CID 161227493) is 1-[1-[(3aR,6aS)-5-[(3,4-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-methyl-4-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[(3aR,6aS)-5-[(3,4-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-methyl-4-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-[(3aR,6aS)-5-[(3,4-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-methyl-4-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone is CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cc(C)cc(N5CCCC5)c4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4ccc(-c5ccccc5)cc4C)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4ccc(Cl)cc4N4CCCC4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CCCC3)CC2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(OCc4ccc(C)c(C)c4)C[C@H]3C2)n1.
What is the InChIKey of 1-[1-[(3aR,6aS)-5-[(3,4-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-methyl-4-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?
The InChIKey is UYHXUGFJNGTYSY-NDDWNHPMSA-N. The full InChI is InChI=1S/C28H32N4O2.C26H35N5O2.C25H32ClN5O2.C22H29N5O2.C22H27N3O3/c1-21-18-24(23-6-4-3-5-7-23)8-9-25(21)19-30-15-11-28(20-30)12-16-31(17-13-28)27(34)32-14-10-26(29-32)22(2)33;1-20-15-22(17-23(16-20)29-9-3-4-10-29)18-28-12-6-26(19-28)7-13-30(14-8-26)25(33)31-11-5-24(27-31)21(2)32;1-19(32)22-6-12-31(27-22)24(33)30-14-8-25(9-15-30)7-13-28(18-25)17-20-4-5-21(26)16-23(20)29-10-2-3-11-29;1-17-5-6-19(21(15-17)25-8-3-4-9-25)16-24-11-13-26(14-12-24)22(29)27-10-7-20(23-27)18(2)28;1-14-4-5-17(8-15(14)2)13-28-20-9-18-11-24(12-19(18)10-20)22(27)25-7-6-21(23-25)16(3)26/h3-10,14,18H,11-13,15-17,19-20H2,1-2H3;5,11,15-17H,3-4,6-10,12-14,18-19H2,1-2H3;4-6,12,16H,2-3,7-11,13-15,17-18H2,1H3;5-7,10,15H,3-4,8-9,11-14,16H2,1-2H3;4-8,18-20H,9-13H2,1-3H3/t;;;;18-,19+,20?.
What are the key properties of 1-[1-[(3aR,6aS)-5-[(3,4-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-methyl-4-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?
1-[1-[(3aR,6aS)-5-[(3,4-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-methyl-4-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone has a molecular weight of 2153.19 g/mol, XLogP of 19.64, 20 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3aR,6aS)-5-[(3,4-dimethylphenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(2-methyl-4-phenylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(3-methyl-5-pyrrolidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 161227493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161227493 — identifiers, structure, computed properties (public domain)
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