1-(3-methyl-2-nitroimidazol-4-yl)ethyl N-(4-methoxy-2-methylphenyl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate

C27H31N7O7 — CID 163220250

IUPAC1-(3-methyl-2-nitroimidazol-4-yl)ethyl N-(4-methoxy-2-methylphenyl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate
SMILESCOc1ccc(N(C(=O)OC(C)c2cnc([N+](=O)[O-])n2C)c2cc3c(cn2)n(C)c(=O)n3C2CCOCC2)c(C)c1
InChIInChI=1S/C27H31N7O7/c1-16-12-19(39-5)6-7-20(16)33(27(36)41-17(2)22-14-29-25(30(22)3)34(37)38)24-13-21-23(15-28-24)31(4)26(35)32(21)18-8-10-40-11-9-18/h6-7,12-15,17-18H,8-11H2,1-5H3
InChIKeyIKKQINDHIBGVNI-UHFFFAOYSA-N
MW565.59 g/mol
LogP4.08
Rot. Bonds7

About 1-(3-methyl-2-nitroimidazol-4-yl)ethyl N-(4-methoxy-2-methylphenyl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate

1-(3-methyl-2-nitroimidazol-4-yl)ethyl N-(4-methoxy-2-methylphenyl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate (PubChem CID 163220250) has the molecular formula C27H31N7O7 and a molecular weight of 565.59 g/mol. Its IUPAC name is 1-(3-methyl-2-nitroimidazol-4-yl)ethyl N-(4-methoxy-2-methylphenyl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate.

Molecular Properties

Compound Name1-(3-methyl-2-nitroimidazol-4-yl)ethyl N-(4-methoxy-2-methylphenyl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate
PubChem CID163220250
Molecular FormulaC27H31N7O7
Molecular Weight565.59 g/mol
Exact Mass565.23
IUPAC Name1-(3-methyl-2-nitroimidazol-4-yl)ethyl N-(4-methoxy-2-methylphenyl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate
SMILESCOc1ccc(N(C(=O)OC(C)c2cnc([N+](=O)[O-])n2C)c2cc3c(cn2)n(C)c(=O)n3C2CCOCC2)c(C)c1
InChIInChI=1S/C27H31N7O7/c1-16-12-19(39-5)6-7-20(16)33(27(36)41-17(2)22-14-29-25(30(22)3)34(37)38)24-13-21-23(15-28-24)31(4)26(35)32(21)18-8-10-40-11-9-18/h6-7,12-15,17-18H,8-11H2,1-5H3
InChIKeyIKKQINDHIBGVNI-UHFFFAOYSA-N
XLogP4.08
TPSA148.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.59
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-nitroimidazol-4-yl)ethyl N-(4-methoxy-2-methylphenyl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate?
The IUPAC name of 1-(3-methyl-2-nitroimidazol-4-yl)ethyl N-(4-methoxy-2-methylphenyl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate (CID 163220250) is 1-(3-methyl-2-nitroimidazol-4-yl)ethyl N-(4-methoxy-2-methylphenyl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate.
What is the SMILES notation for 1-(3-methyl-2-nitroimidazol-4-yl)ethyl N-(4-methoxy-2-methylphenyl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate?
The canonical SMILES for 1-(3-methyl-2-nitroimidazol-4-yl)ethyl N-(4-methoxy-2-methylphenyl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate is COc1ccc(N(C(=O)OC(C)c2cnc([N+](=O)[O-])n2C)c2cc3c(cn2)n(C)c(=O)n3C2CCOCC2)c(C)c1.
What is the InChIKey of 1-(3-methyl-2-nitroimidazol-4-yl)ethyl N-(4-methoxy-2-methylphenyl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate?
The InChIKey is IKKQINDHIBGVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O7/c1-16-12-19(39-5)6-7-20(16)33(27(36)41-17(2)22-14-29-25(30(22)3)34(37)38)24-13-21-23(15-28-24)31(4)26(35)32(21)18-8-10-40-11-9-18/h6-7,12-15,17-18H,8-11H2,1-5H3.
What are the key properties of 1-(3-methyl-2-nitroimidazol-4-yl)ethyl N-(4-methoxy-2-methylphenyl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate?
1-(3-methyl-2-nitroimidazol-4-yl)ethyl N-(4-methoxy-2-methylphenyl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate has a molecular weight of 565.59 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-nitroimidazol-4-yl)ethyl N-(4-methoxy-2-methylphenyl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate is sourced from PubChem (CID 163220250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).