propan-2-yl (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

C31H41ClN8O4 — CID 90684159

IUPACpropan-2-yl (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
SMILESCC1CCC(Cn2c(N3[C@H](C)CN(C(=O)OC(C)C)C[C@H]3C)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C31H41ClN8O4/c1-17(2)43-31(42)38-14-19(4)40(20(5)15-38)29-35-24-11-25(28-36-30(41)44-37-28)34-26(22-10-23(32)13-33-12-22)27(24)39(29)16-21-8-6-18(3)7-9-21/h10-13,17-21,28,37H,6-9,14-16H2,1-5H3,(H,36,41)/t18?,19-,20-,21?,28?/m1/s1
InChIKeyRCBUONWIEGRMHP-NFSIFNQYSA-N
MW625.17 g/mol
LogP5.66
Rot. Bonds6

About propan-2-yl (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

propan-2-yl (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 90684159) has the molecular formula C31H41ClN8O4 and a molecular weight of 625.17 g/mol. Its IUPAC name is propan-2-yl (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 Namepropan-2-yl (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 CID90684159
Molecular FormulaC31H41ClN8O4
Molecular Weight625.17 g/mol
Exact Mass624.29
IUPAC Namepropan-2-yl (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
SMILESCC1CCC(Cn2c(N3[C@H](C)CN(C(=O)OC(C)C)C[C@H]3C)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C31H41ClN8O4/c1-17(2)43-31(42)38-14-19(4)40(20(5)15-38)29-35-24-11-25(28-36-30(41)44-37-28)34-26(22-10-23(32)13-33-12-22)27(24)39(29)16-21-8-6-18(3)7-9-21/h10-13,17-21,28,37H,6-9,14-16H2,1-5H3,(H,36,41)/t18?,19-,20-,21?,28?/m1/s1
InChIKeyRCBUONWIEGRMHP-NFSIFNQYSA-N
XLogP5.66
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.17
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze propan-2-yl (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 propan-2-yl (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 propan-2-yl (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 90684159) is propan-2-yl (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 propan-2-yl (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 propan-2-yl (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 CC1CCC(Cn2c(N3[C@H](C)CN(C(=O)OC(C)C)C[C@H]3C)nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of propan-2-yl (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 RCBUONWIEGRMHP-NFSIFNQYSA-N. The full InChI is InChI=1S/C31H41ClN8O4/c1-17(2)43-31(42)38-14-19(4)40(20(5)15-38)29-35-24-11-25(28-36-30(41)44-37-28)34-26(22-10-23(32)13-33-12-22)27(24)39(29)16-21-8-6-18(3)7-9-21/h10-13,17-21,28,37H,6-9,14-16H2,1-5H3,(H,36,41)/t18?,19-,20-,21?,28?/m1/s1.
What are the key properties of propan-2-yl (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?
propan-2-yl (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 625.17 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (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 90684159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).