[1-[(3-tert-butyl-6-phenylmethoxyquinolin-4-yl)-nitroamino]-2-methylpropan-2-yl] carbamate

C25H30N4O5 — CID 150964990

IUPAC[1-[(3-tert-butyl-6-phenylmethoxyquinolin-4-yl)-nitroamino]-2-methylpropan-2-yl] carbamate
SMILESCC(C)(CN(c1c(C(C)(C)C)cnc2ccc(OCc3ccccc3)cc12)[N+](=O)[O-])OC(N)=O
InChIInChI=1S/C25H30N4O5/c1-24(2,3)20-14-27-21-12-11-18(33-15-17-9-7-6-8-10-17)13-19(21)22(20)28(29(31)32)16-25(4,5)34-23(26)30/h6-14H,15-16H2,1-5H3,(H2,26,30)
InChIKeyLMWSHCXAQCOVRW-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.98
Rot. Bonds8

About [1-[(3-tert-butyl-6-phenylmethoxyquinolin-4-yl)-nitroamino]-2-methylpropan-2-yl] carbamate

[1-[(3-tert-butyl-6-phenylmethoxyquinolin-4-yl)-nitroamino]-2-methylpropan-2-yl] carbamate (PubChem CID 150964990) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is [1-[(3-tert-butyl-6-phenylmethoxyquinolin-4-yl)-nitroamino]-2-methylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[(3-tert-butyl-6-phenylmethoxyquinolin-4-yl)-nitroamino]-2-methylpropan-2-yl] carbamate
PubChem CID150964990
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name[1-[(3-tert-butyl-6-phenylmethoxyquinolin-4-yl)-nitroamino]-2-methylpropan-2-yl] carbamate
SMILESCC(C)(CN(c1c(C(C)(C)C)cnc2ccc(OCc3ccccc3)cc12)[N+](=O)[O-])OC(N)=O
InChIInChI=1S/C25H30N4O5/c1-24(2,3)20-14-27-21-12-11-18(33-15-17-9-7-6-8-10-17)13-19(21)22(20)28(29(31)32)16-25(4,5)34-23(26)30/h6-14H,15-16H2,1-5H3,(H2,26,30)
InChIKeyLMWSHCXAQCOVRW-UHFFFAOYSA-N
XLogP4.98
TPSA120.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[(3-tert-butyl-6-phenylmethoxyquinolin-4-yl)-nitroamino]-2-methylpropan-2-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-[2-(ethoxymethyl)-8-phenylmethoxyimidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl] carbamate
CID 68971607
4-chloro-6-phenylmethoxyquinolin-3-amine
CID 102614162
3,4-dichloro-6-phenylmethoxyquinoline
CID 114759785
1-(2-methyl-2-nitropropoxy)-4-phenylmethoxybenzene
CID 21248435
3-bromo-4-chloro-6-phenylmethoxyquinoline
CID 114759884
2-tert-butyl-6-phenylmethoxyquinoline
CID 20709519
ethyl 4-[benzyl(methyl)amino]-6-ethoxyquinoline-3-carboxylate
CID 6621000
2-methyl-5-phenylmethoxyindazole-3-carboxylic acid
CID 170357791
nitric acid;2-[(E)-1-(4-phenylmethoxyphenyl)propylideneamino]guanidine
CID 45049782
benzyl 2-methyl-5-phenylmethoxyindazole-3-carboxylate
CID 170357733
4-methyl-6-phenylmethoxyquinoline-2-carbaldehyde
CID 82573841
2-N,2-N-dimethyl-4-phenylmethoxybenzene-1,2-dicarboxamide
CID 69299072

Frequently Asked Questions

What is the IUPAC name of [1-[(3-tert-butyl-6-phenylmethoxyquinolin-4-yl)-nitroamino]-2-methylpropan-2-yl] carbamate?
The IUPAC name of [1-[(3-tert-butyl-6-phenylmethoxyquinolin-4-yl)-nitroamino]-2-methylpropan-2-yl] carbamate (CID 150964990) is [1-[(3-tert-butyl-6-phenylmethoxyquinolin-4-yl)-nitroamino]-2-methylpropan-2-yl] carbamate.
What is the SMILES notation for [1-[(3-tert-butyl-6-phenylmethoxyquinolin-4-yl)-nitroamino]-2-methylpropan-2-yl] carbamate?
The canonical SMILES for [1-[(3-tert-butyl-6-phenylmethoxyquinolin-4-yl)-nitroamino]-2-methylpropan-2-yl] carbamate is CC(C)(CN(c1c(C(C)(C)C)cnc2ccc(OCc3ccccc3)cc12)[N+](=O)[O-])OC(N)=O.
What is the InChIKey of [1-[(3-tert-butyl-6-phenylmethoxyquinolin-4-yl)-nitroamino]-2-methylpropan-2-yl] carbamate?
The InChIKey is LMWSHCXAQCOVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-24(2,3)20-14-27-21-12-11-18(33-15-17-9-7-6-8-10-17)13-19(21)22(20)28(29(31)32)16-25(4,5)34-23(26)30/h6-14H,15-16H2,1-5H3,(H2,26,30).
What are the key properties of [1-[(3-tert-butyl-6-phenylmethoxyquinolin-4-yl)-nitroamino]-2-methylpropan-2-yl] carbamate?
[1-[(3-tert-butyl-6-phenylmethoxyquinolin-4-yl)-nitroamino]-2-methylpropan-2-yl] carbamate has a molecular weight of 466.54 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-tert-butyl-6-phenylmethoxyquinolin-4-yl)-nitroamino]-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 150964990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).