3-[4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one

C27H34ClN7O4 — CID 90684087

IUPAC3-[4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCO[C@H]1COC[C@@H]1N(C)c1nc2cc(C3NOC(=O)N3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C27H34ClN7O4/c1-15-4-6-16(7-5-15)12-35-24-19(31-26(35)34(2)21-13-38-14-22(21)37-3)9-20(25-32-27(36)39-33-25)30-23(24)17-8-18(28)11-29-10-17/h8-11,15-16,21-22,25,33H,4-7,12-14H2,1-3H3,(H,32,36)/t15?,16?,21-,22-,25?/m0/s1
InChIKeyKJSNYZUYEZGDJM-FWARKWKSSA-N
MW556.07 g/mol
LogP4.07
Rot. Bonds7

About 3-[4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one

3-[4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 90684087) has the molecular formula C27H34ClN7O4 and a molecular weight of 556.07 g/mol. Its IUPAC name is 3-[4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID90684087
Molecular FormulaC27H34ClN7O4
Molecular Weight556.07 g/mol
Exact Mass555.24
IUPAC Name3-[4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
SMILESCO[C@H]1COC[C@@H]1N(C)c1nc2cc(C3NOC(=O)N3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C27H34ClN7O4/c1-15-4-6-16(7-5-15)12-35-24-19(31-26(35)34(2)21-13-38-14-22(21)37-3)9-20(25-32-27(36)39-33-25)30-23(24)17-8-18(28)11-29-10-17/h8-11,15-16,21-22,25,33H,4-7,12-14H2,1-3H3,(H,32,36)/t15?,16?,21-,22-,25?/m0/s1
InChIKeyKJSNYZUYEZGDJM-FWARKWKSSA-N
XLogP4.07
TPSA115.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.07
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one (CID 90684087) is 3-[4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is CO[C@H]1COC[C@@H]1N(C)c1nc2cc(C3NOC(=O)N3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1.
What is the InChIKey of 3-[4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is KJSNYZUYEZGDJM-FWARKWKSSA-N. The full InChI is InChI=1S/C27H34ClN7O4/c1-15-4-6-16(7-5-15)12-35-24-19(31-26(35)34(2)21-13-38-14-22(21)37-3)9-20(25-32-27(36)39-33-25)30-23(24)17-8-18(28)11-29-10-17/h8-11,15-16,21-22,25,33H,4-7,12-14H2,1-3H3,(H,32,36)/t15?,16?,21-,22-,25?/m0/s1.
What are the key properties of 3-[4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one?
3-[4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 556.07 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-3-pyridinyl)-2-[[(3S,4R)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 90684087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).