1,4-dimethyl-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzimidazole-5-carboxamide

C37H46N8O2 — CID 71019614

IUPAC1,4-dimethyl-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzimidazole-5-carboxamide
SMILESCc1c(C(=O)NC2CC3CCCN(c4ccc(C(=O)N[C@@H](C)c5ccc(N6CCN(C)CC6)cc5)cn4)C3C2)ccc2c1ncn2C
InChIInChI=1S/C37H46N8O2/c1-24-31(12-13-32-35(24)39-23-43(32)4)37(47)41-29-20-27-6-5-15-45(33(27)21-29)34-14-9-28(22-38-34)36(46)40-25(2)26-7-10-30(11-8-26)44-18-16-42(3)17-19-44/h7-14,22-23,25,27,29,33H,5-6,15-21H2,1-4H3,(H,40,46)(H,41,47)/t25-,27?,29?,33?/m0/s1
InChIKeyGIDUBBULRLBNHH-SKFCYOOLSA-N
MW634.83 g/mol
LogP4.70
Rot. Bonds7

About 1,4-dimethyl-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzimidazole-5-carboxamide

1,4-dimethyl-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzimidazole-5-carboxamide (PubChem CID 71019614) has the molecular formula C37H46N8O2 and a molecular weight of 634.83 g/mol. Its IUPAC name is 1,4-dimethyl-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1,4-dimethyl-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzimidazole-5-carboxamide
PubChem CID71019614
Molecular FormulaC37H46N8O2
Molecular Weight634.83 g/mol
Exact Mass634.37
IUPAC Name1,4-dimethyl-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzimidazole-5-carboxamide
SMILESCc1c(C(=O)NC2CC3CCCN(c4ccc(C(=O)N[C@@H](C)c5ccc(N6CCN(C)CC6)cc5)cn4)C3C2)ccc2c1ncn2C
InChIInChI=1S/C37H46N8O2/c1-24-31(12-13-32-35(24)39-23-43(32)4)37(47)41-29-20-27-6-5-15-45(33(27)21-29)34-14-9-28(22-38-34)36(46)40-25(2)26-7-10-30(11-8-26)44-18-16-42(3)17-19-44/h7-14,22-23,25,27,29,33H,5-6,15-21H2,1-4H3,(H,40,46)(H,41,47)/t25-,27?,29?,33?/m0/s1
InChIKeyGIDUBBULRLBNHH-SKFCYOOLSA-N
XLogP4.70
TPSA98.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.83
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzimidazole-5-carboxamide?
The IUPAC name of 1,4-dimethyl-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzimidazole-5-carboxamide (CID 71019614) is 1,4-dimethyl-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1,4-dimethyl-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzimidazole-5-carboxamide?
The canonical SMILES for 1,4-dimethyl-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzimidazole-5-carboxamide is Cc1c(C(=O)NC2CC3CCCN(c4ccc(C(=O)N[C@@H](C)c5ccc(N6CCN(C)CC6)cc5)cn4)C3C2)ccc2c1ncn2C.
What is the InChIKey of 1,4-dimethyl-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzimidazole-5-carboxamide?
The InChIKey is GIDUBBULRLBNHH-SKFCYOOLSA-N. The full InChI is InChI=1S/C37H46N8O2/c1-24-31(12-13-32-35(24)39-23-43(32)4)37(47)41-29-20-27-6-5-15-45(33(27)21-29)34-14-9-28(22-38-34)36(46)40-25(2)26-7-10-30(11-8-26)44-18-16-42(3)17-19-44/h7-14,22-23,25,27,29,33H,5-6,15-21H2,1-4H3,(H,40,46)(H,41,47)/t25-,27?,29?,33?/m0/s1.
What are the key properties of 1,4-dimethyl-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzimidazole-5-carboxamide?
1,4-dimethyl-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzimidazole-5-carboxamide has a molecular weight of 634.83 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-N-[1-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-6-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 71019614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).