2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone

C54H64N8O3 — CID 91604395

IUPAC2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone
SMILESCC(=O)N1CCC(CC(=O)N2CCN([C@@H]3c4ccc(C)cc4CCc4cccnc43)CC2)CC1.Cc1ccc2c(c1)CCc1cccnc1[C@H]2N1CCN(C(=O)Cc2cccnc2)CC1
InChIInChI=1S/C28H36N4O2.C26H28N4O/c1-20-5-8-25-24(18-20)7-6-23-4-3-11-29-27(23)28(25)32-16-14-31(15-17-32)26(34)19-22-9-12-30(13-10-22)21(2)33;1-19-6-9-23-22(16-19)8-7-21-5-3-11-28-25(21)26(23)30-14-12-29(13-15-30)24(31)17-20-4-2-10-27-18-20/h3-5,8,11,18,22,28H,6-7,9-10,12-17,19H2,1-2H3;2-6,9-11,16,18,26H,7-8,12-15,17H2,1H3/t28-;26-/m10/s1
InChIKeyBNGUPHVIKSIQIB-HNCOHLDRSA-N
MW873.16 g/mol
LogP6.73
Rot. Bonds6

About 2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone

2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone (PubChem CID 91604395) has the molecular formula C54H64N8O3 and a molecular weight of 873.16 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone
PubChem CID91604395
Molecular FormulaC54H64N8O3
Molecular Weight873.16 g/mol
Exact Mass872.51
IUPAC Name2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone
SMILESCC(=O)N1CCC(CC(=O)N2CCN([C@@H]3c4ccc(C)cc4CCc4cccnc43)CC2)CC1.Cc1ccc2c(c1)CCc1cccnc1[C@H]2N1CCN(C(=O)Cc2cccnc2)CC1
InChIInChI=1S/C28H36N4O2.C26H28N4O/c1-20-5-8-25-24(18-20)7-6-23-4-3-11-29-27(23)28(25)32-16-14-31(15-17-32)26(34)19-22-9-12-30(13-10-22)21(2)33;1-19-6-9-23-22(16-19)8-7-21-5-3-11-28-25(21)26(23)30-14-12-29(13-15-30)24(31)17-20-4-2-10-27-18-20/h3-5,8,11,18,22,28H,6-7,9-10,12-17,19H2,1-2H3;2-6,9-11,16,18,26H,7-8,12-15,17H2,1H3/t28-;26-/m10/s1
InChIKeyBNGUPHVIKSIQIB-HNCOHLDRSA-N
XLogP6.73
TPSA106.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.16
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone with MolForge

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Related Compounds

6,13-Bis[3-[3-[bis(pyridin-2-ylmethyl)amino]propyl-methylamino]propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 71458562
5-Pentyl-N-{[4'-(Piperidin-1-Ylcarbonyl)biphenyl-4-Yl]methyl}-N-[1-(Pyridin-2-Ylmethyl)piperidin-4-Yl]pyridine-2-Carboxamide
CID 11963542
1-[4-(14-Fluoro-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone
CID 18715265
(2,6-dimethyl-4-pyridin-4-ylphenyl)-[4-methyl-4-[4-(N-[6-(trifluoromethyl)pyridin-3-yl]anilino)piperidin-1-yl]piperidin-1-yl]methanone
CID 59732227
[4-[4-[Benzyl-[6-(trifluoromethyl)pyridin-3-yl]amino]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethyl-4-pyridin-4-ylphenyl)methanone
CID 59815638
6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 146932189
6-[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 147537557
3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 148056734
6-[(3R)-1-[(5-fluoro-2-pyridinyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 148162675
6-[(3R)-1-[(3-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 148198155
6-[(3R)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 148512129
6-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 148552840

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone (CID 91604395) is 2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone is CC(=O)N1CCC(CC(=O)N2CCN([C@@H]3c4ccc(C)cc4CCc4cccnc43)CC2)CC1.Cc1ccc2c(c1)CCc1cccnc1[C@H]2N1CCN(C(=O)Cc2cccnc2)CC1.
What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone?
The InChIKey is BNGUPHVIKSIQIB-HNCOHLDRSA-N. The full InChI is InChI=1S/C28H36N4O2.C26H28N4O/c1-20-5-8-25-24(18-20)7-6-23-4-3-11-29-27(23)28(25)32-16-14-31(15-17-32)26(34)19-22-9-12-30(13-10-22)21(2)33;1-19-6-9-23-22(16-19)8-7-21-5-3-11-28-25(21)26(23)30-14-12-29(13-15-30)24(31)17-20-4-2-10-27-18-20/h3-5,8,11,18,22,28H,6-7,9-10,12-17,19H2,1-2H3;2-6,9-11,16,18,26H,7-8,12-15,17H2,1H3/t28-;26-/m10/s1.
What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone?
2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone has a molecular weight of 873.16 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-yl)-1-[4-[(2R)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]ethanone;1-[4-[(2S)-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 91604395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).