N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)-3-[1-imino-3-[(1-methylpiperidin-4-yl)methylimino]propan-2-yl]quinoxalin-6-amine

C30H38N6O2 — CID 123841620

IUPACN-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)-3-[1-imino-3-[(1-methylpiperidin-4-yl)methylimino]propan-2-yl]quinoxalin-6-amine
SMILES[H]/N=C/C(/C=N/CC1CCN(C)CC1)c1cnc2ccc(N(CC3CC3)c3cc(OC)cc(OC)c3)cc2n1
InChIInChI=1S/C30H38N6O2/c1-35-10-8-21(9-11-35)17-32-18-23(16-31)30-19-33-28-7-6-24(14-29(28)34-30)36(20-22-4-5-22)25-12-26(37-2)15-27(13-25)38-3/h6-7,12-16,18-19,21-23,31H,4-5,8-11,17,20H2,1-3H3/b31-16+,32-18+
InChIKeyOOFHBZMXKRWCRM-FYEGWTPLSA-N
MW514.67 g/mol
LogP5.34
Rot. Bonds11

About N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)-3-[1-imino-3-[(1-methylpiperidin-4-yl)methylimino]propan-2-yl]quinoxalin-6-amine

N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)-3-[1-imino-3-[(1-methylpiperidin-4-yl)methylimino]propan-2-yl]quinoxalin-6-amine (PubChem CID 123841620) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)-3-[1-imino-3-[(1-methylpiperidin-4-yl)methylimino]propan-2-yl]quinoxalin-6-amine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)-3-[1-imino-3-[(1-methylpiperidin-4-yl)methylimino]propan-2-yl]quinoxalin-6-amine
PubChem CID123841620
Molecular FormulaC30H38N6O2
Molecular Weight514.67 g/mol
Exact Mass514.31
IUPAC NameN-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)-3-[1-imino-3-[(1-methylpiperidin-4-yl)methylimino]propan-2-yl]quinoxalin-6-amine
SMILES[H]/N=C/C(/C=N/CC1CCN(C)CC1)c1cnc2ccc(N(CC3CC3)c3cc(OC)cc(OC)c3)cc2n1
InChIInChI=1S/C30H38N6O2/c1-35-10-8-21(9-11-35)17-32-18-23(16-31)30-19-33-28-7-6-24(14-29(28)34-30)36(20-22-4-5-22)25-12-26(37-2)15-27(13-25)38-3/h6-7,12-16,18-19,21-23,31H,4-5,8-11,17,20H2,1-3H3/b31-16+,32-18+
InChIKeyOOFHBZMXKRWCRM-FYEGWTPLSA-N
XLogP5.34
TPSA86.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)-3-[1-imino-3-[(1-methylpiperidin-4-yl)methylimino]propan-2-yl]quinoxalin-6-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)-3-[1-imino-3-[(1-methylpiperidin-4-yl)methylimino]propan-2-yl]quinoxalin-6-amine?
The IUPAC name of N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)-3-[1-imino-3-[(1-methylpiperidin-4-yl)methylimino]propan-2-yl]quinoxalin-6-amine (CID 123841620) is N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)-3-[1-imino-3-[(1-methylpiperidin-4-yl)methylimino]propan-2-yl]quinoxalin-6-amine.
What is the SMILES notation for N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)-3-[1-imino-3-[(1-methylpiperidin-4-yl)methylimino]propan-2-yl]quinoxalin-6-amine?
The canonical SMILES for N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)-3-[1-imino-3-[(1-methylpiperidin-4-yl)methylimino]propan-2-yl]quinoxalin-6-amine is [H]/N=C/C(/C=N/CC1CCN(C)CC1)c1cnc2ccc(N(CC3CC3)c3cc(OC)cc(OC)c3)cc2n1.
What is the InChIKey of N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)-3-[1-imino-3-[(1-methylpiperidin-4-yl)methylimino]propan-2-yl]quinoxalin-6-amine?
The InChIKey is OOFHBZMXKRWCRM-FYEGWTPLSA-N. The full InChI is InChI=1S/C30H38N6O2/c1-35-10-8-21(9-11-35)17-32-18-23(16-31)30-19-33-28-7-6-24(14-29(28)34-30)36(20-22-4-5-22)25-12-26(37-2)15-27(13-25)38-3/h6-7,12-16,18-19,21-23,31H,4-5,8-11,17,20H2,1-3H3/b31-16+,32-18+.
What are the key properties of N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)-3-[1-imino-3-[(1-methylpiperidin-4-yl)methylimino]propan-2-yl]quinoxalin-6-amine?
N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)-3-[1-imino-3-[(1-methylpiperidin-4-yl)methylimino]propan-2-yl]quinoxalin-6-amine has a molecular weight of 514.67 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)-3-[1-imino-3-[(1-methylpiperidin-4-yl)methylimino]propan-2-yl]quinoxalin-6-amine is sourced from PubChem (CID 123841620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).