2-[(4-hydroxycyclohexyl)amino]-4-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]benzene-1,4-dicarboxamide

C41H54N8O4 — CID 71019730

IUPAC2-[(4-hydroxycyclohexyl)amino]-4-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]benzene-1,4-dicarboxamide
SMILESC[C@H](NC(=O)c1ccc(N2CCCC3CC(NC(=O)c4ccc(C(N)=O)c(NC5CCC(O)CC5)c4)CC32)nc1)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C41H54N8O4/c1-26(27-5-11-33(12-6-27)48-20-18-47(2)19-21-48)44-41(53)30-8-16-38(43-25-30)49-17-3-4-28-22-32(24-37(28)49)46-40(52)29-7-15-35(39(42)51)36(23-29)45-31-9-13-34(50)14-10-31/h5-8,11-12,15-16,23,25-26,28,31-32,34,37,45,50H,3-4,9-10,13-14,17-22,24H2,1-2H3,(H2,42,51)(H,44,53)(H,46,52)/t26-,28?,31?,32?,34?,37?/m0/s1
InChIKeyZLTOSSWOUAYHDG-LRXOHOGVSA-N
MW722.94 g/mol
LogP4.32
Rot. Bonds10

About 2-[(4-hydroxycyclohexyl)amino]-4-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]benzene-1,4-dicarboxamide

2-[(4-hydroxycyclohexyl)amino]-4-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]benzene-1,4-dicarboxamide (PubChem CID 71019730) has the molecular formula C41H54N8O4 and a molecular weight of 722.94 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)amino]-4-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]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-[(4-hydroxycyclohexyl)amino]-4-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]benzene-1,4-dicarboxamide
PubChem CID71019730
Molecular FormulaC41H54N8O4
Molecular Weight722.94 g/mol
Exact Mass722.43
IUPAC Name2-[(4-hydroxycyclohexyl)amino]-4-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]benzene-1,4-dicarboxamide
SMILESC[C@H](NC(=O)c1ccc(N2CCCC3CC(NC(=O)c4ccc(C(N)=O)c(NC5CCC(O)CC5)c4)CC32)nc1)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C41H54N8O4/c1-26(27-5-11-33(12-6-27)48-20-18-47(2)19-21-48)44-41(53)30-8-16-38(43-25-30)49-17-3-4-28-22-32(24-37(28)49)46-40(52)29-7-15-35(39(42)51)36(23-29)45-31-9-13-34(50)14-10-31/h5-8,11-12,15-16,23,25-26,28,31-32,34,37,45,50H,3-4,9-10,13-14,17-22,24H2,1-2H3,(H2,42,51)(H,44,53)(H,46,52)/t26-,28?,31?,32?,34?,37?/m0/s1
InChIKeyZLTOSSWOUAYHDG-LRXOHOGVSA-N
XLogP4.32
TPSA156.16 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.94
LogP ≤ 54.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(4-hydroxycyclohexyl)amino]-4-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]benzene-1,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-4-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]benzene-1,4-dicarboxamide?
The IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-4-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]benzene-1,4-dicarboxamide (CID 71019730) is 2-[(4-hydroxycyclohexyl)amino]-4-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]benzene-1,4-dicarboxamide.
What is the SMILES notation for 2-[(4-hydroxycyclohexyl)amino]-4-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]benzene-1,4-dicarboxamide?
The canonical SMILES for 2-[(4-hydroxycyclohexyl)amino]-4-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]benzene-1,4-dicarboxamide is C[C@H](NC(=O)c1ccc(N2CCCC3CC(NC(=O)c4ccc(C(N)=O)c(NC5CCC(O)CC5)c4)CC32)nc1)c1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of 2-[(4-hydroxycyclohexyl)amino]-4-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]benzene-1,4-dicarboxamide?
The InChIKey is ZLTOSSWOUAYHDG-LRXOHOGVSA-N. The full InChI is InChI=1S/C41H54N8O4/c1-26(27-5-11-33(12-6-27)48-20-18-47(2)19-21-48)44-41(53)30-8-16-38(43-25-30)49-17-3-4-28-22-32(24-37(28)49)46-40(52)29-7-15-35(39(42)51)36(23-29)45-31-9-13-34(50)14-10-31/h5-8,11-12,15-16,23,25-26,28,31-32,34,37,45,50H,3-4,9-10,13-14,17-22,24H2,1-2H3,(H2,42,51)(H,44,53)(H,46,52)/t26-,28?,31?,32?,34?,37?/m0/s1.
What are the key properties of 2-[(4-hydroxycyclohexyl)amino]-4-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]benzene-1,4-dicarboxamide?
2-[(4-hydroxycyclohexyl)amino]-4-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]benzene-1,4-dicarboxamide has a molecular weight of 722.94 g/mol, XLogP of 4.32, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxycyclohexyl)amino]-4-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]benzene-1,4-dicarboxamide is sourced from PubChem (CID 71019730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).