tert-butyl N-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phenyl]-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate

C30H37N7O7 — CID 163220072

IUPACtert-butyl N-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phenyl]-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate
SMILESCc1cc(OC(C)c2cnc([N+](=O)[O-])n2C)ccc1N(C(=O)OC(C)(C)C)c1cc2c(cn1)n(C)c(=O)n2C1CCOCC1
InChIInChI=1S/C30H37N7O7/c1-18-14-21(43-19(2)24-16-32-27(33(24)6)37(40)41)8-9-22(18)36(29(39)44-30(3,4)5)26-15-23-25(17-31-26)34(7)28(38)35(23)20-10-12-42-13-11-20/h8-9,14-17,19-20H,10-13H2,1-7H3
InChIKeyFIBPFTWUGUMVGG-UHFFFAOYSA-N
MW607.67 g/mol
LogP5.25
Rot. Bonds7

About tert-butyl N-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phenyl]-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate

tert-butyl N-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phenyl]-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate (PubChem CID 163220072) has the molecular formula C30H37N7O7 and a molecular weight of 607.67 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phenyl]-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phenyl]-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate
PubChem CID163220072
Molecular FormulaC30H37N7O7
Molecular Weight607.67 g/mol
Exact Mass607.28
IUPAC Nametert-butyl N-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phenyl]-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate
SMILESCc1cc(OC(C)c2cnc([N+](=O)[O-])n2C)ccc1N(C(=O)OC(C)(C)C)c1cc2c(cn1)n(C)c(=O)n2C1CCOCC1
InChIInChI=1S/C30H37N7O7/c1-18-14-21(43-19(2)24-16-32-27(33(24)6)37(40)41)8-9-22(18)36(29(39)44-30(3,4)5)26-15-23-25(17-31-26)34(7)28(38)35(23)20-10-12-42-13-11-20/h8-9,14-17,19-20H,10-13H2,1-7H3
InChIKeyFIBPFTWUGUMVGG-UHFFFAOYSA-N
XLogP5.25
TPSA148.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500607.67
LogP ≤ 55.25
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'}

Analyze tert-butyl N-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phenyl]-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-methyl-6-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]anilino]-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one
CID 163220191
(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
tert-butyl 4-[6-(4-methoxy-2-methyl-N-phenylmethoxycarbonylanilino)-3-methyl-2-oxoimidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 163220102
ethyl 6-[carbonochloridoyl-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]amino]-7-methylimidazo[1,2-a]pyridine-3-carboxylate
CID 163220181
(2-nitro-1H-imidazol-5-yl)methyl N-[5-(dimethylamino)-4-[formyl(oxan-4-yl)amino]-2-pyridinyl]-N-(4-methoxy-2-methylphenyl)carbamate
CID 163220172
3-methyl-6-[(4-methyl-3-pyridinyl)amino]-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one
CID 175603771
2-[(5-methoxy-3-methyl-2-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 156889807
6-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one
CID 163220074
tert-butyl 2-(3-methyl-4-nitrophenoxy)propanoate
CID 66339011
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-morpholin-4-yl-2-nitrophenyl)carbamate;4-morpholin-4-yl-2-nitroaniline
CID 160578093
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-2-nitrophenyl]carbamate
CID 154940364

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phenyl]-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phenyl]-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate (CID 163220072) is tert-butyl N-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phenyl]-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phenyl]-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phenyl]-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate is Cc1cc(OC(C)c2cnc([N+](=O)[O-])n2C)ccc1N(C(=O)OC(C)(C)C)c1cc2c(cn1)n(C)c(=O)n2C1CCOCC1.
What is the InChIKey of tert-butyl N-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phenyl]-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate?
The InChIKey is FIBPFTWUGUMVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O7/c1-18-14-21(43-19(2)24-16-32-27(33(24)6)37(40)41)8-9-22(18)36(29(39)44-30(3,4)5)26-15-23-25(17-31-26)34(7)28(38)35(23)20-10-12-42-13-11-20/h8-9,14-17,19-20H,10-13H2,1-7H3.
What are the key properties of tert-butyl N-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phenyl]-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate?
tert-butyl N-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phenyl]-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate has a molecular weight of 607.67 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-4-[1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phenyl]-N-[3-methyl-1-(oxan-4-yl)-2-oxoimidazo[4,5-c]pyridin-6-yl]carbamate is sourced from PubChem (CID 163220072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).