1-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]-3-piperidin-1-ylpropan-2-ol

C31H40N6O3 — CID 152991268

IUPAC1-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]-3-piperidin-1-ylpropan-2-ol
SMILESCOc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(C(=CN)/C=N/CC(O)CN4CCCCC4)nc3c2)c1
InChIInChI=1S/C31H40N6O3/c1-39-27-12-25(13-28(15-27)40-2)37(20-22-6-7-22)24-8-9-29-30(14-24)35-31(19-34-29)23(16-32)17-33-18-26(38)21-36-10-4-3-5-11-36/h8-9,12-17,19,22,26,38H,3-7,10-11,18,20-21,32H2,1-2H3/b23-16?,33-17+
InChIKeyLKNUALJVGDCQIT-RHIOCNHDSA-N
MW544.70 g/mol
LogP4.41
Rot. Bonds12

About 1-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]-3-piperidin-1-ylpropan-2-ol

1-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]-3-piperidin-1-ylpropan-2-ol (PubChem CID 152991268) has the molecular formula C31H40N6O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is 1-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]-3-piperidin-1-ylpropan-2-ol
PubChem CID152991268
Molecular FormulaC31H40N6O3
Molecular Weight544.70 g/mol
Exact Mass544.32
IUPAC Name1-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]-3-piperidin-1-ylpropan-2-ol
SMILESCOc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(C(=CN)/C=N/CC(O)CN4CCCCC4)nc3c2)c1
InChIInChI=1S/C31H40N6O3/c1-39-27-12-25(13-28(15-27)40-2)37(20-22-6-7-22)24-8-9-29-30(14-24)35-31(19-34-29)23(16-32)17-33-18-26(38)21-36-10-4-3-5-11-36/h8-9,12-17,19,22,26,38H,3-7,10-11,18,20-21,32H2,1-2H3/b23-16?,33-17+
InChIKeyLKNUALJVGDCQIT-RHIOCNHDSA-N
XLogP4.41
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]-3-piperidin-1-ylpropan-2-ol with MolForge

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Related Compounds

ethyl 2-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]acetate
CID 173466804
3-[1-(aminodiazenyl)ethenyl]-N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)quinoxalin-6-amine
CID 163890435
N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)-3-[(Z)-3-(dimethylamino)prop-2-enyl]quinoxalin-6-amine
CID 146244316
N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)-3-(2-morpholin-4-ylethyl)quinoxalin-6-amine
CID 71526005
3-(1-amino-3-methyliminoprop-1-en-2-yl)-N-[3-methoxy-5-[2-(oxan-2-yloxy)ethoxy]phenyl]-N-[3-(oxan-2-yloxy)propyl]quinoxalin-6-amine
CID 174005546
N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)-3-[1-imino-3-[(1-methylpiperidin-4-yl)methylimino]propan-2-yl]quinoxalin-6-amine
CID 123841620
CID 88888571
CID 88888571
2-[4-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
CID 89447210
N-[3-(aminomethyl)-5-methoxyphenyl]-N-(cyclopropylmethyl)-3-[1-(2-piperazin-1-ylethyl)pyrazol-4-yl]quinoxalin-6-amine
CID 118014689
N-(3,5-dimethoxyphenyl)-N-[2-(3-ethynylpiperidin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 122644007
2-(N-[3-[(E)-N-ethoxy-C-methylcarbonimidoyl]quinoxalin-6-yl]-3,5-dimethoxyanilino)ethanol
CID 146244259
N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(3-piperidin-1-ylpyrrolidin-1-yl)propyl]quinoxalin-6-amine
CID 89447143

Frequently Asked Questions

What is the IUPAC name of 1-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of 1-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]-3-piperidin-1-ylpropan-2-ol (CID 152991268) is 1-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]-3-piperidin-1-ylpropan-2-ol is COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(C(=CN)/C=N/CC(O)CN4CCCCC4)nc3c2)c1.
What is the InChIKey of 1-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]-3-piperidin-1-ylpropan-2-ol?
The InChIKey is LKNUALJVGDCQIT-RHIOCNHDSA-N. The full InChI is InChI=1S/C31H40N6O3/c1-39-27-12-25(13-28(15-27)40-2)37(20-22-6-7-22)24-8-9-29-30(14-24)35-31(19-34-29)23(16-32)17-33-18-26(38)21-36-10-4-3-5-11-36/h8-9,12-17,19,22,26,38H,3-7,10-11,18,20-21,32H2,1-2H3/b23-16?,33-17+.
What are the key properties of 1-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]-3-piperidin-1-ylpropan-2-ol?
1-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]-3-piperidin-1-ylpropan-2-ol has a molecular weight of 544.70 g/mol, XLogP of 4.41, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-amino-2-[7-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]quinoxalin-2-yl]prop-2-enylidene]amino]-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 152991268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).