(3-methyl-2-nitroimidazol-4-yl) N-(2,7-dimethylquinoxalin-6-yl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate

C27H27N9O6 — CID 169324289

IUPAC(3-methyl-2-nitroimidazol-4-yl) N-(2,7-dimethylquinoxalin-6-yl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate
SMILESCc1cnc2cc(N(C(=O)Oc3cnc([N+](=O)[O-])n3C)c3cc4c(cn3)n(C)c(=O)n4C3CCOCC3)c(C)cc2n1
InChIInChI=1S/C27H27N9O6/c1-15-9-19-18(28-12-16(2)31-19)10-20(15)35(27(38)42-24-14-30-25(33(24)4)36(39)40)23-11-21-22(13-29-23)32(3)26(37)34(21)17-5-7-41-8-6-17/h9-14,17H,5-8H2,1-4H3
InChIKeyXXNGNSZSRYJQCG-UHFFFAOYSA-N
MW573.57 g/mol
LogP3.63
Rot. Bonds5

About (3-methyl-2-nitroimidazol-4-yl) N-(2,7-dimethylquinoxalin-6-yl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate

(3-methyl-2-nitroimidazol-4-yl) N-(2,7-dimethylquinoxalin-6-yl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate (PubChem CID 169324289) has the molecular formula C27H27N9O6 and a molecular weight of 573.57 g/mol. Its IUPAC name is (3-methyl-2-nitroimidazol-4-yl) N-(2,7-dimethylquinoxalin-6-yl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate.

Molecular Properties

Compound Name(3-methyl-2-nitroimidazol-4-yl) N-(2,7-dimethylquinoxalin-6-yl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate
PubChem CID169324289
Molecular FormulaC27H27N9O6
Molecular Weight573.57 g/mol
Exact Mass573.21
IUPAC Name(3-methyl-2-nitroimidazol-4-yl) N-(2,7-dimethylquinoxalin-6-yl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate
SMILESCc1cnc2cc(N(C(=O)Oc3cnc([N+](=O)[O-])n3C)c3cc4c(cn3)n(C)c(=O)n4C3CCOCC3)c(C)cc2n1
InChIInChI=1S/C27H27N9O6/c1-15-9-19-18(28-12-16(2)31-19)10-20(15)35(27(38)42-24-14-30-25(33(24)4)36(39)40)23-11-21-22(13-29-23)32(3)26(37)34(21)17-5-7-41-8-6-17/h9-14,17H,5-8H2,1-4H3
InChIKeyXXNGNSZSRYJQCG-UHFFFAOYSA-N
XLogP3.63
TPSA165.33 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.57
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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 (3-methyl-2-nitroimidazol-4-yl) N-(2,7-dimethylquinoxalin-6-yl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate?
The IUPAC name of (3-methyl-2-nitroimidazol-4-yl) N-(2,7-dimethylquinoxalin-6-yl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate (CID 169324289) is (3-methyl-2-nitroimidazol-4-yl) N-(2,7-dimethylquinoxalin-6-yl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate.
What is the SMILES notation for (3-methyl-2-nitroimidazol-4-yl) N-(2,7-dimethylquinoxalin-6-yl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate?
The canonical SMILES for (3-methyl-2-nitroimidazol-4-yl) N-(2,7-dimethylquinoxalin-6-yl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate is Cc1cnc2cc(N(C(=O)Oc3cnc([N+](=O)[O-])n3C)c3cc4c(cn3)n(C)c(=O)n4C3CCOCC3)c(C)cc2n1.
What is the InChIKey of (3-methyl-2-nitroimidazol-4-yl) N-(2,7-dimethylquinoxalin-6-yl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate?
The InChIKey is XXNGNSZSRYJQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N9O6/c1-15-9-19-18(28-12-16(2)31-19)10-20(15)35(27(38)42-24-14-30-25(33(24)4)36(39)40)23-11-21-22(13-29-23)32(3)26(37)34(21)17-5-7-41-8-6-17/h9-14,17H,5-8H2,1-4H3.
What are the key properties of (3-methyl-2-nitroimidazol-4-yl) N-(2,7-dimethylquinoxalin-6-yl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate?
(3-methyl-2-nitroimidazol-4-yl) N-(2,7-dimethylquinoxalin-6-yl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate has a molecular weight of 573.57 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-nitroimidazol-4-yl) N-(2,7-dimethylquinoxalin-6-yl)-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate is sourced from PubChem (CID 169324289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).