1-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7-(1H-pyrazol-5-yl)pyrrolo[3,2-c]quinoline-2-carbaldehyde

C31H27N5O3 — CID 155679626

IUPAC1-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7-(1H-pyrazol-5-yl)pyrrolo[3,2-c]quinoline-2-carbaldehyde
SMILESCOc1ccc(CNc2nc3cc(-c4ccn[nH]4)ccc3c3c2cc(C=O)n3Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C31H27N5O3/c1-38-24-8-3-20(4-9-24)17-32-31-27-16-23(19-37)36(18-21-5-10-25(39-2)11-6-21)30(27)26-12-7-22(15-29(26)34-31)28-13-14-33-35-28/h3-16,19H,17-18H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyBJIJQBBUHUCZJD-UHFFFAOYSA-N
MW517.59 g/mol
LogP6.07
Rot. Bonds9

About 1-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7-(1H-pyrazol-5-yl)pyrrolo[3,2-c]quinoline-2-carbaldehyde

1-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7-(1H-pyrazol-5-yl)pyrrolo[3,2-c]quinoline-2-carbaldehyde (PubChem CID 155679626) has the molecular formula C31H27N5O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7-(1H-pyrazol-5-yl)pyrrolo[3,2-c]quinoline-2-carbaldehyde.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7-(1H-pyrazol-5-yl)pyrrolo[3,2-c]quinoline-2-carbaldehyde
PubChem CID155679626
Molecular FormulaC31H27N5O3
Molecular Weight517.59 g/mol
Exact Mass517.21
IUPAC Name1-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7-(1H-pyrazol-5-yl)pyrrolo[3,2-c]quinoline-2-carbaldehyde
SMILESCOc1ccc(CNc2nc3cc(-c4ccn[nH]4)ccc3c3c2cc(C=O)n3Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C31H27N5O3/c1-38-24-8-3-20(4-9-24)17-32-31-27-16-23(19-37)36(18-21-5-10-25(39-2)11-6-21)30(27)26-12-7-22(15-29(26)34-31)28-13-14-33-35-28/h3-16,19H,17-18H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyBJIJQBBUHUCZJD-UHFFFAOYSA-N
XLogP6.07
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7-(1H-pyrazol-5-yl)pyrrolo[3,2-c]quinoline-2-carbaldehyde?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7-(1H-pyrazol-5-yl)pyrrolo[3,2-c]quinoline-2-carbaldehyde (CID 155679626) is 1-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7-(1H-pyrazol-5-yl)pyrrolo[3,2-c]quinoline-2-carbaldehyde.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7-(1H-pyrazol-5-yl)pyrrolo[3,2-c]quinoline-2-carbaldehyde?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7-(1H-pyrazol-5-yl)pyrrolo[3,2-c]quinoline-2-carbaldehyde is COc1ccc(CNc2nc3cc(-c4ccn[nH]4)ccc3c3c2cc(C=O)n3Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7-(1H-pyrazol-5-yl)pyrrolo[3,2-c]quinoline-2-carbaldehyde?
The InChIKey is BJIJQBBUHUCZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O3/c1-38-24-8-3-20(4-9-24)17-32-31-27-16-23(19-37)36(18-21-5-10-25(39-2)11-6-21)30(27)26-12-7-22(15-29(26)34-31)28-13-14-33-35-28/h3-16,19H,17-18H2,1-2H3,(H,32,34)(H,33,35).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7-(1H-pyrazol-5-yl)pyrrolo[3,2-c]quinoline-2-carbaldehyde?
1-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7-(1H-pyrazol-5-yl)pyrrolo[3,2-c]quinoline-2-carbaldehyde has a molecular weight of 517.59 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-7-(1H-pyrazol-5-yl)pyrrolo[3,2-c]quinoline-2-carbaldehyde is sourced from PubChem (CID 155679626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).