6-[6-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide

C37H46N6O3 — CID 71019849

IUPAC6-[6-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide
SMILESCc1c(C(=O)NC2CC3CCCN(c4ccc(C(=O)N[C@@H](C)c5ccc(N6CCN(C)CC6)cc5)cn4)C3C2)ccc2c1OCC2
InChIInChI=1S/C37H46N6O3/c1-24-32(12-8-27-14-20-46-35(24)27)37(45)40-30-21-28-5-4-15-43(33(28)22-30)34-13-9-29(23-38-34)36(44)39-25(2)26-6-10-31(11-7-26)42-18-16-41(3)17-19-42/h6-13,23,25,28,30,33H,4-5,14-22H2,1-3H3,(H,39,44)(H,40,45)/t25-,28?,30?,33?/m0/s1
InChIKeyWSNYRFBMLDECEC-PYCDLROKSA-N
MW622.81 g/mol
LogP4.75
Rot. Bonds7

About 6-[6-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide

6-[6-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide (PubChem CID 71019849) has the molecular formula C37H46N6O3 and a molecular weight of 622.81 g/mol. Its IUPAC name is 6-[6-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[6-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide
PubChem CID71019849
Molecular FormulaC37H46N6O3
Molecular Weight622.81 g/mol
Exact Mass622.36
IUPAC Name6-[6-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide
SMILESCc1c(C(=O)NC2CC3CCCN(c4ccc(C(=O)N[C@@H](C)c5ccc(N6CCN(C)CC6)cc5)cn4)C3C2)ccc2c1OCC2
InChIInChI=1S/C37H46N6O3/c1-24-32(12-8-27-14-20-46-35(24)27)37(45)40-30-21-28-5-4-15-43(33(28)22-30)34-13-9-29(23-38-34)36(44)39-25(2)26-6-10-31(11-7-26)42-18-16-41(3)17-19-42/h6-13,23,25,28,30,33H,4-5,14-22H2,1-3H3,(H,39,44)(H,40,45)/t25-,28?,30?,33?/m0/s1
InChIKeyWSNYRFBMLDECEC-PYCDLROKSA-N
XLogP4.75
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.81
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[6-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide?
The IUPAC name of 6-[6-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide (CID 71019849) is 6-[6-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[6-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[6-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide is Cc1c(C(=O)NC2CC3CCCN(c4ccc(C(=O)N[C@@H](C)c5ccc(N6CCN(C)CC6)cc5)cn4)C3C2)ccc2c1OCC2.
What is the InChIKey of 6-[6-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide?
The InChIKey is WSNYRFBMLDECEC-PYCDLROKSA-N. The full InChI is InChI=1S/C37H46N6O3/c1-24-32(12-8-27-14-20-46-35(24)27)37(45)40-30-21-28-5-4-15-43(33(28)22-30)34-13-9-29(23-38-34)36(44)39-25(2)26-6-10-31(11-7-26)42-18-16-41(3)17-19-42/h6-13,23,25,28,30,33H,4-5,14-22H2,1-3H3,(H,39,44)(H,40,45)/t25-,28?,30?,33?/m0/s1.
What are the key properties of 6-[6-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide?
6-[6-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide has a molecular weight of 622.81 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(7-methyl-2,3-dihydro-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 71019849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).