4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-(2-methoxyethyl)pyridin-2-one;(4-ethyl-3-methoxyphenyl)-spiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolo[2,1-c][1,4]benzoxazine]-8-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;(3-methyl-4-propan-2-yloxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen
C104H113ClN10O16S — CID 161223891
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-(2-methoxyethyl)pyridin-2-one;(4-ethyl-3-methoxyphenyl)-spiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolo[2,1-c][1,4]benzoxazine]-8-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;(3-methyl-4-propan-2-yloxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen
SMILESCCc1ccc(C(=O)N2C3CCC2CC2(C3)Oc3ccccc3-n3cccc32)cc1OC.COCCn1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cc1=O.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2[nH]ncc23)ccc1OC(C)(C)C.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c3ccc2S(C)(=O)=O)ccc1OC(C)C.[H][H]
InChIInChI=1S/C27H30N2O5S.C27H28N2O3.C26H29N3O4.C24H24ClN3O4.H2/c1-18(2)33-22-10-9-20(17-19(22)3)26(30)28-15-13-27(14-16-28)24-11-12-25(35(4,31)32)29(24)21-7-5-6-8-23(21)34-27;1-3-18-10-11-19(15-24(18)31-2)26(30)29-20-12-13-21(29)17-27(16-20)25-9-6-14-28(25)22-7-4-5-8-23(22)32-27;1-25(2,3)32-21-10-9-17(15-22(21)31-4)24(30)29-13-11-26(12-14-29)19-16-27-28-23(19)18-7-5-6-8-20(18)33-26;1-31-14-13-26-10-6-17(15-22(26)29)23(30)27-11-7-24(8-12-27)21-3-2-9-28(21)19-5-4-18(25)16-20(19)32-24;/h5-12,17-18H,13-16H2,1-4H3;4-11,14-15,20-21H,3,12-13,16-17H2,1-2H3;5-10,15-16H,11-14H2,1-4H3,(H,27,28);2-6,9-10,15-16H,7-8,11-14H2,1H3;1H
InChIKeyUXWIMKOYPBBLFK-UHFFFAOYSA-N
MW1826.62 g/mol
LogP18.10
Rot. Bonds14
About 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-(2-methoxyethyl)pyridin-2-one;(4-ethyl-3-methoxyphenyl)-spiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolo[2,1-c][1,4]benzoxazine]-8-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;(3-methyl-4-propan-2-yloxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen
4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-(2-methoxyethyl)pyridin-2-one;(4-ethyl-3-methoxyphenyl)-spiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolo[2,1-c][1,4]benzoxazine]-8-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;(3-methyl-4-propan-2-yloxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen (PubChem CID 161223891) has the molecular formula C104H113ClN10O16S and a molecular weight of 1826.62 g/mol. Its IUPAC name is 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-(2-methoxyethyl)pyridin-2-one;(4-ethyl-3-methoxyphenyl)-spiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolo[2,1-c][1,4]benzoxazine]-8-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;(3-methyl-4-propan-2-yloxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen.
Molecular Properties
| Compound Name | 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-(2-methoxyethyl)pyridin-2-one;(4-ethyl-3-methoxyphenyl)-spiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolo[2,1-c][1,4]benzoxazine]-8-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;(3-methyl-4-propan-2-yloxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen |
|---|---|
| PubChem CID | 161223891 |
| Molecular Formula | C104H113ClN10O16S |
| Molecular Weight | 1826.62 g/mol |
| Exact Mass | 1824.77 |
| IUPAC Name | 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-(2-methoxyethyl)pyridin-2-one;(4-ethyl-3-methoxyphenyl)-spiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolo[2,1-c][1,4]benzoxazine]-8-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;(3-methyl-4-propan-2-yloxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen |
| SMILES | CCc1ccc(C(=O)N2C3CCC2CC2(C3)Oc3ccccc3-n3cccc32)cc1OC.COCCn1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cc1=O.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2[nH]ncc23)ccc1OC(C)(C)C.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c3ccc2S(C)(=O)=O)ccc1OC(C)C.[H][H] |
| InChI | InChI=1S/C27H30N2O5S.C27H28N2O3.C26H29N3O4.C24H24ClN3O4.H2/c1-18(2)33-22-10-9-20(17-19(22)3)26(30)28-15-13-27(14-16-28)24-11-12-25(35(4,31)32)29(24)21-7-5-6-8-23(21)34-27;1-3-18-10-11-19(15-24(18)31-2)26(30)29-20-12-13-21(29)17-27(16-20)25-9-6-14-28(25)22-7-4-5-8-23(22)32-27;1-25(2,3)32-21-10-9-17(15-22(21)31-4)24(30)29-13-11-26(12-14-29)19-16-27-28-23(19)18-7-5-6-8-20(18)33-26;1-31-14-13-26-10-6-17(15-22(26)29)23(30)27-11-7-24(8-12-27)21-3-2-9-28(21)19-5-4-18(25)16-20(19)32-24;/h5-12,17-18H,13-16H2,1-4H3;4-11,14-15,20-21H,3,12-13,16-17H2,1-2H3;5-10,15-16H,11-14H2,1-4H3,(H,27,28);2-6,9-10,15-16H,7-8,11-14H2,1H3;1H |
| InChIKey | UXWIMKOYPBBLFK-UHFFFAOYSA-N |
| XLogP | 18.10 |
| TPSA | 263.92 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 132 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1826.62 |
| LogP ≤ 5 | 18.10 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 21 |
Frequently Asked Questions
What is the IUPAC name of 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-(2-methoxyethyl)pyridin-2-one;(4-ethyl-3-methoxyphenyl)-spiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolo[2,1-c][1,4]benzoxazine]-8-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;(3-methyl-4-propan-2-yloxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen?
The IUPAC name of 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-(2-methoxyethyl)pyridin-2-one;(4-ethyl-3-methoxyphenyl)-spiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolo[2,1-c][1,4]benzoxazine]-8-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;(3-methyl-4-propan-2-yloxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen (CID 161223891) is 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-(2-methoxyethyl)pyridin-2-one;(4-ethyl-3-methoxyphenyl)-spiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolo[2,1-c][1,4]benzoxazine]-8-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;(3-methyl-4-propan-2-yloxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen.
What is the SMILES notation for 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-(2-methoxyethyl)pyridin-2-one;(4-ethyl-3-methoxyphenyl)-spiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolo[2,1-c][1,4]benzoxazine]-8-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;(3-methyl-4-propan-2-yloxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen?
The canonical SMILES for 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-(2-methoxyethyl)pyridin-2-one;(4-ethyl-3-methoxyphenyl)-spiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolo[2,1-c][1,4]benzoxazine]-8-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;(3-methyl-4-propan-2-yloxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen is CCc1ccc(C(=O)N2C3CCC2CC2(C3)Oc3ccccc3-n3cccc32)cc1OC.COCCn1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cc1=O.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2[nH]ncc23)ccc1OC(C)(C)C.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c3ccc2S(C)(=O)=O)ccc1OC(C)C.[H][H].
What is the InChIKey of 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-(2-methoxyethyl)pyridin-2-one;(4-ethyl-3-methoxyphenyl)-spiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolo[2,1-c][1,4]benzoxazine]-8-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;(3-methyl-4-propan-2-yloxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen?
The InChIKey is UXWIMKOYPBBLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S.C27H28N2O3.C26H29N3O4.C24H24ClN3O4.H2/c1-18(2)33-22-10-9-20(17-19(22)3)26(30)28-15-13-27(14-16-28)24-11-12-25(35(4,31)32)29(24)21-7-5-6-8-23(21)34-27;1-3-18-10-11-19(15-24(18)31-2)26(30)29-20-12-13-21(29)17-27(16-20)25-9-6-14-28(25)22-7-4-5-8-23(22)32-27;1-25(2,3)32-21-10-9-17(15-22(21)31-4)24(30)29-13-11-26(12-14-29)19-16-27-28-23(19)18-7-5-6-8-20(18)33-26;1-31-14-13-26-10-6-17(15-22(26)29)23(30)27-11-7-24(8-12-27)21-3-2-9-28(21)19-5-4-18(25)16-20(19)32-24;/h5-12,17-18H,13-16H2,1-4H3;4-11,14-15,20-21H,3,12-13,16-17H2,1-2H3;5-10,15-16H,11-14H2,1-4H3,(H,27,28);2-6,9-10,15-16H,7-8,11-14H2,1H3;1H.
What are the key properties of 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-(2-methoxyethyl)pyridin-2-one;(4-ethyl-3-methoxyphenyl)-spiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolo[2,1-c][1,4]benzoxazine]-8-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;(3-methyl-4-propan-2-yloxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen?
4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-(2-methoxyethyl)pyridin-2-one;(4-ethyl-3-methoxyphenyl)-spiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolo[2,1-c][1,4]benzoxazine]-8-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;(3-methyl-4-propan-2-yloxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen has a molecular weight of 1826.62 g/mol, XLogP of 18.10, 14 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-(2-methoxyethyl)pyridin-2-one;(4-ethyl-3-methoxyphenyl)-spiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolo[2,1-c][1,4]benzoxazine]-8-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[1H-chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-ylmethanone;(3-methyl-4-propan-2-yloxyphenyl)-(1'-methylsulfonylspiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;molecular hydrogen is sourced from PubChem (CID 161223891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161223891 — identifiers, structure, computed properties (public domain)
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