methyl (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]-3,5-dimethylpiperazine-1-carboxylate

C29H37ClN8O4 — CID 90684158

IUPACmethyl (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]-3,5-dimethylpiperazine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](C)N(c2nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c3n2CC2CCC(C)CC2)[C@H](C)C1
InChIInChI=1S/C29H37ClN8O4/c1-16-5-7-19(8-6-16)15-37-25-22(33-27(37)38-17(2)13-36(14-18(38)3)29(40)41-4)10-23(26-34-28(39)42-35-26)32-24(25)20-9-21(30)12-31-11-20/h9-12,16-19,26,35H,5-8,13-15H2,1-4H3,(H,34,39)/t16?,17-,18-,19?,26?/m1/s1
InChIKeyBTKKWLXHHXGBPP-KEVUVXOJSA-N
MW597.12 g/mol
LogP4.88
Rot. Bonds5

About methyl (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]-3,5-dimethylpiperazine-1-carboxylate

methyl (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]-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 90684158) has the molecular formula C29H37ClN8O4 and a molecular weight of 597.12 g/mol. Its IUPAC name is methyl (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]-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl (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]-3,5-dimethylpiperazine-1-carboxylate
PubChem CID90684158
Molecular FormulaC29H37ClN8O4
Molecular Weight597.12 g/mol
Exact Mass596.26
IUPAC Namemethyl (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]-3,5-dimethylpiperazine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](C)N(c2nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c3n2CC2CCC(C)CC2)[C@H](C)C1
InChIInChI=1S/C29H37ClN8O4/c1-16-5-7-19(8-6-16)15-37-25-22(33-27(37)38-17(2)13-36(14-18(38)3)29(40)41-4)10-23(26-34-28(39)42-35-26)32-24(25)20-9-21(30)12-31-11-20/h9-12,16-19,26,35H,5-8,13-15H2,1-4H3,(H,34,39)/t16?,17-,18-,19?,26?/m1/s1
InChIKeyBTKKWLXHHXGBPP-KEVUVXOJSA-N
XLogP4.88
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.12
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl (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]-3,5-dimethylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (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]-3,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of methyl (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]-3,5-dimethylpiperazine-1-carboxylate (CID 90684158) is methyl (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]-3,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for methyl (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]-3,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for methyl (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]-3,5-dimethylpiperazine-1-carboxylate is COC(=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 methyl (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]-3,5-dimethylpiperazine-1-carboxylate?
The InChIKey is BTKKWLXHHXGBPP-KEVUVXOJSA-N. The full InChI is InChI=1S/C29H37ClN8O4/c1-16-5-7-19(8-6-16)15-37-25-22(33-27(37)38-17(2)13-36(14-18(38)3)29(40)41-4)10-23(26-34-28(39)42-35-26)32-24(25)20-9-21(30)12-31-11-20/h9-12,16-19,26,35H,5-8,13-15H2,1-4H3,(H,34,39)/t16?,17-,18-,19?,26?/m1/s1.
What are the key properties of methyl (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]-3,5-dimethylpiperazine-1-carboxylate?
methyl (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]-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 597.12 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (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]-3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 90684158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).