ethyl (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

C30H39ClN8O4 — CID 90684153

IUPACethyl (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
SMILESCCOC(=O)N1C[C@@H](C)N(c2nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c3n2CC2CCC(C)CC2)[C@H](C)C1
InChIInChI=1S/C30H39ClN8O4/c1-5-42-30(41)37-14-18(3)39(19(4)15-37)28-34-23-11-24(27-35-29(40)43-36-27)33-25(21-10-22(31)13-32-12-21)26(23)38(28)16-20-8-6-17(2)7-9-20/h10-13,17-20,27,36H,5-9,14-16H2,1-4H3,(H,35,40)/t17?,18-,19-,20?,27?/m1/s1
InChIKeySKVHIIDEOCOJED-IRYUBYKDSA-N
MW611.15 g/mol
LogP5.27
Rot. Bonds6

About ethyl (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

ethyl (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 90684153) has the molecular formula C30H39ClN8O4 and a molecular weight of 611.15 g/mol. Its IUPAC name is ethyl (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 Nameethyl (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 CID90684153
Molecular FormulaC30H39ClN8O4
Molecular Weight611.15 g/mol
Exact Mass610.28
IUPAC Nameethyl (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
SMILESCCOC(=O)N1C[C@@H](C)N(c2nc3cc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c3n2CC2CCC(C)CC2)[C@H](C)C1
InChIInChI=1S/C30H39ClN8O4/c1-5-42-30(41)37-14-18(3)39(19(4)15-37)28-34-23-11-24(27-35-29(40)43-36-27)33-25(21-10-22(31)13-32-12-21)26(23)38(28)16-20-8-6-17(2)7-9-20/h10-13,17-20,27,36H,5-9,14-16H2,1-4H3,(H,35,40)/t17?,18-,19-,20?,27?/m1/s1
InChIKeySKVHIIDEOCOJED-IRYUBYKDSA-N
XLogP5.27
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.15
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl (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 ethyl (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 ethyl (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 90684153) is ethyl (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 ethyl (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 ethyl (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 CCOC(=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 ethyl (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 SKVHIIDEOCOJED-IRYUBYKDSA-N. The full InChI is InChI=1S/C30H39ClN8O4/c1-5-42-30(41)37-14-18(3)39(19(4)15-37)28-34-23-11-24(27-35-29(40)43-36-27)33-25(21-10-22(31)13-32-12-21)26(23)38(28)16-20-8-6-17(2)7-9-20/h10-13,17-20,27,36H,5-9,14-16H2,1-4H3,(H,35,40)/t17?,18-,19-,20?,27?/m1/s1.
What are the key properties of ethyl (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?
ethyl (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 611.15 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (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 90684153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).