(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-ethyl-3,5-dimethylpiperazine-1-carboxamide

C30H40ClN9O3 — CID 90684154

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-ethyl-3,5-dimethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1C[C@@H](C)N(c2nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c3n2CC2CCC(C)CC2)[C@H](C)C1
InChIInChI=1S/C30H40ClN9O3/c1-5-33-29(41)38-14-18(3)40(19(4)15-38)28-35-23-11-24(27-36-30(42)43-37-27)34-25(21-10-22(31)13-32-12-21)26(23)39(28)16-20-8-6-17(2)7-9-20/h10-13,17-20,27,37H,5-9,14-16H2,1-4H3,(H,33,41)(H,36,42)/t17?,18-,19-,20?,27?/m1/s1
InChIKeyFLDTWLVMRVLABL-IRYUBYKDSA-N
MW610.16 g/mol
LogP4.84
Rot. Bonds6

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-ethyl-3,5-dimethylpiperazine-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-ethyl-3,5-dimethylpiperazine-1-carboxamide (PubChem CID 90684154) 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-ethyl-3,5-dimethylpiperazine-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-ethyl-3,5-dimethylpiperazine-1-carboxamide
PubChem CID90684154
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-ethyl-3,5-dimethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1C[C@@H](C)N(c2nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c3n2CC2CCC(C)CC2)[C@H](C)C1
InChIInChI=1S/C30H40ClN9O3/c1-5-33-29(41)38-14-18(3)40(19(4)15-38)28-35-23-11-24(27-36-30(42)43-37-27)34-25(21-10-22(31)13-32-12-21)26(23)39(28)16-20-8-6-17(2)7-9-20/h10-13,17-20,27,37H,5-9,14-16H2,1-4H3,(H,33,41)(H,36,42)/t17?,18-,19-,20?,27?/m1/s1
InChIKeyFLDTWLVMRVLABL-IRYUBYKDSA-N
XLogP4.84
TPSA129.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.16
LogP ≤ 54.84
H-Bond Donors ≤ 53
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-ethyl-3,5-dimethylpiperazine-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-ethyl-3,5-dimethylpiperazine-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-ethyl-3,5-dimethylpiperazine-1-carboxamide (CID 90684154) 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-ethyl-3,5-dimethylpiperazine-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-ethyl-3,5-dimethylpiperazine-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-ethyl-3,5-dimethylpiperazine-1-carboxamide is CCNC(=O)N1C[C@@H](C)N(c2nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c3n2CC2CCC(C)CC2)[C@H](C)C1.
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-ethyl-3,5-dimethylpiperazine-1-carboxamide?
The InChIKey is FLDTWLVMRVLABL-IRYUBYKDSA-N. The full InChI is InChI=1S/C30H40ClN9O3/c1-5-33-29(41)38-14-18(3)40(19(4)15-38)28-35-23-11-24(27-36-30(42)43-37-27)34-25(21-10-22(31)13-32-12-21)26(23)39(28)16-20-8-6-17(2)7-9-20/h10-13,17-20,27,37H,5-9,14-16H2,1-4H3,(H,33,41)(H,36,42)/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-ethyl-3,5-dimethylpiperazine-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-ethyl-3,5-dimethylpiperazine-1-carboxamide has a molecular weight of 610.16 g/mol, XLogP of 4.84, 6 rotatable bonds, 3 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-ethyl-3,5-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 90684154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).