(3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-N,N,3,5-tetramethylpiperazine-1-carboxamide

C30H40ClN9O3 — CID 90684169

IUPAC(3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-N,N,3,5-tetramethylpiperazine-1-carboxamide
SMILESCC1CCC(Cn2c(N3[C@H](C)CN(C(=O)N(C)C)C[C@H]3C)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C30H40ClN9O3/c1-17-6-8-20(9-7-17)16-39-26-23(34-28(39)40-18(2)14-38(15-19(40)3)30(42)37(4)5)11-24(27-35-29(41)43-36-27)33-25(26)21-10-22(31)13-32-12-21/h10-13,17-20,27,36H,6-9,14-16H2,1-5H3,(H,35,41)/t17?,18-,19-,20?,27?/m1/s1
InChIKeyVABMBOILAOQJCL-IRYUBYKDSA-N
MW610.16 g/mol
LogP4.80
Rot. Bonds5

About (3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-N,N,3,5-tetramethylpiperazine-1-carboxamide

(3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-N,N,3,5-tetramethylpiperazine-1-carboxamide (PubChem CID 90684169) has the molecular formula C30H40ClN9O3 and a molecular weight of 610.16 g/mol. Its IUPAC name is (3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-N,N,3,5-tetramethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-N,N,3,5-tetramethylpiperazine-1-carboxamide
PubChem CID90684169
Molecular FormulaC30H40ClN9O3
Molecular Weight610.16 g/mol
Exact Mass609.29
IUPAC Name(3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-N,N,3,5-tetramethylpiperazine-1-carboxamide
SMILESCC1CCC(Cn2c(N3[C@H](C)CN(C(=O)N(C)C)C[C@H]3C)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C30H40ClN9O3/c1-17-6-8-20(9-7-17)16-39-26-23(34-28(39)40-18(2)14-38(15-19(40)3)30(42)37(4)5)11-24(27-35-29(41)43-36-27)33-25(26)21-10-22(31)13-32-12-21/h10-13,17-20,27,36H,6-9,14-16H2,1-5H3,(H,35,41)/t17?,18-,19-,20?,27?/m1/s1
InChIKeyVABMBOILAOQJCL-IRYUBYKDSA-N
XLogP4.80
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.16
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-N,N,3,5-tetramethylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-N,N,3,5-tetramethylpiperazine-1-carboxamide?
The IUPAC name of (3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-N,N,3,5-tetramethylpiperazine-1-carboxamide (CID 90684169) is (3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-N,N,3,5-tetramethylpiperazine-1-carboxamide.
What is the SMILES notation for (3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-N,N,3,5-tetramethylpiperazine-1-carboxamide?
The canonical SMILES for (3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-N,N,3,5-tetramethylpiperazine-1-carboxamide is CC1CCC(Cn2c(N3[C@H](C)CN(C(=O)N(C)C)C[C@H]3C)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of (3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-N,N,3,5-tetramethylpiperazine-1-carboxamide?
The InChIKey is VABMBOILAOQJCL-IRYUBYKDSA-N. The full InChI is InChI=1S/C30H40ClN9O3/c1-17-6-8-20(9-7-17)16-39-26-23(34-28(39)40-18(2)14-38(15-19(40)3)30(42)37(4)5)11-24(27-35-29(41)43-36-27)33-25(26)21-10-22(31)13-32-12-21/h10-13,17-20,27,36H,6-9,14-16H2,1-5H3,(H,35,41)/t17?,18-,19-,20?,27?/m1/s1.
What are the key properties of (3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-N,N,3,5-tetramethylpiperazine-1-carboxamide?
(3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-N,N,3,5-tetramethylpiperazine-1-carboxamide has a molecular weight of 610.16 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-4-[4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)imidazo[4,5-c]pyridin-2-yl]-N,N,3,5-tetramethylpiperazine-1-carboxamide is sourced from PubChem (CID 90684169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).