[4-(6-but-3-enyl-7-cyclobutylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)-2,5-dimethoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone

C31H40N4O3 — CID 176970226

IUPAC[4-(6-but-3-enyl-7-cyclobutylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)-2,5-dimethoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESC=CCCN1C=C(c2cc(OC)c(C(=O)N3CCN(C(C)C)CC3)cc2OC)c2cc[nH]c2C1=C1CCC1
InChIInChI=1S/C31H40N4O3/c1-6-7-13-35-20-26(23-11-12-32-29(23)30(35)22-9-8-10-22)24-18-28(38-5)25(19-27(24)37-4)31(36)34-16-14-33(15-17-34)21(2)3/h6,11-12,18-21,32H,1,7-10,13-17H2,2-5H3
InChIKeyJMNZRQJTWNTTMF-UHFFFAOYSA-N
MW516.69 g/mol
LogP5.37
Rot. Bonds8

About [4-(6-but-3-enyl-7-cyclobutylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)-2,5-dimethoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone

[4-(6-but-3-enyl-7-cyclobutylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)-2,5-dimethoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 176970226) has the molecular formula C31H40N4O3 and a molecular weight of 516.69 g/mol. Its IUPAC name is [4-(6-but-3-enyl-7-cyclobutylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)-2,5-dimethoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(6-but-3-enyl-7-cyclobutylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)-2,5-dimethoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID176970226
Molecular FormulaC31H40N4O3
Molecular Weight516.69 g/mol
Exact Mass516.31
IUPAC Name[4-(6-but-3-enyl-7-cyclobutylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)-2,5-dimethoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESC=CCCN1C=C(c2cc(OC)c(C(=O)N3CCN(C(C)C)CC3)cc2OC)c2cc[nH]c2C1=C1CCC1
InChIInChI=1S/C31H40N4O3/c1-6-7-13-35-20-26(23-11-12-32-29(23)30(35)22-9-8-10-22)24-18-28(38-5)25(19-27(24)37-4)31(36)34-16-14-33(15-17-34)21(2)3/h6,11-12,18-21,32H,1,7-10,13-17H2,2-5H3
InChIKeyJMNZRQJTWNTTMF-UHFFFAOYSA-N
XLogP5.37
TPSA61.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(6-but-3-enyl-7-cyclobutylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)-2,5-dimethoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

6-but-3-enyl-4-[4-(4-ethylpiperazine-1-carbonyl)-2,5-dimethoxyphenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 171527424
(6-methoxy-1H-indol-5-yl)-[4-(1-phenylethyl)piperazin-1-yl]methanone
CID 22083184
(5-fluoro-2-methoxy-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone
CID 164882856
1-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110816643
(2,4-dimethoxyphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816641
[2-(propan-2-ylamino)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 63107797
(4-ethylpiperazin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 25236189
4-[3-methoxy-4-(4-methylpiperazine-1-carbonyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 134258787
[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 110814937
(5-chloro-2-methoxy-4-phenylphenyl)-(4-methylpiperazin-1-yl)methanone;prop-2-enal
CID 144720319
1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110806864
(5-amino-2-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 43584913

Frequently Asked Questions

What is the IUPAC name of [4-(6-but-3-enyl-7-cyclobutylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)-2,5-dimethoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-(6-but-3-enyl-7-cyclobutylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)-2,5-dimethoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 176970226) is [4-(6-but-3-enyl-7-cyclobutylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)-2,5-dimethoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(6-but-3-enyl-7-cyclobutylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)-2,5-dimethoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(6-but-3-enyl-7-cyclobutylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)-2,5-dimethoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is C=CCCN1C=C(c2cc(OC)c(C(=O)N3CCN(C(C)C)CC3)cc2OC)c2cc[nH]c2C1=C1CCC1.
What is the InChIKey of [4-(6-but-3-enyl-7-cyclobutylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)-2,5-dimethoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is JMNZRQJTWNTTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O3/c1-6-7-13-35-20-26(23-11-12-32-29(23)30(35)22-9-8-10-22)24-18-28(38-5)25(19-27(24)37-4)31(36)34-16-14-33(15-17-34)21(2)3/h6,11-12,18-21,32H,1,7-10,13-17H2,2-5H3.
What are the key properties of [4-(6-but-3-enyl-7-cyclobutylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)-2,5-dimethoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[4-(6-but-3-enyl-7-cyclobutylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)-2,5-dimethoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 516.69 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-but-3-enyl-7-cyclobutylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)-2,5-dimethoxyphenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 176970226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).