1-[4-[2-(4-hydroxyphenyl)-5-[(E)-2-phenylethenyl]-7H-pyrrolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-3-methoxypropan-1-one

C30H30N4O4 — CID 159814676

IUPAC1-[4-[2-(4-hydroxyphenyl)-5-[(E)-2-phenylethenyl]-7H-pyrrolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCN(C(=O)c2cc(-c3ccc(O)cc3)nc3c2C(/C=C/c2ccccc2)=NC3)CC1
InChIInChI=1S/C30H30N4O4/c1-38-18-13-28(36)33-14-16-34(17-15-33)30(37)24-19-26(22-8-10-23(35)11-9-22)32-27-20-31-25(29(24)27)12-7-21-5-3-2-4-6-21/h2-12,19,35H,13-18,20H2,1H3/b12-7+
InChIKeyNLLQPVUFRLOFAR-KPKJPENVSA-N
MW510.59 g/mol
LogP3.79
Rot. Bonds7

About 1-[4-[2-(4-hydroxyphenyl)-5-[(E)-2-phenylethenyl]-7H-pyrrolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-3-methoxypropan-1-one

1-[4-[2-(4-hydroxyphenyl)-5-[(E)-2-phenylethenyl]-7H-pyrrolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-3-methoxypropan-1-one (PubChem CID 159814676) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is 1-[4-[2-(4-hydroxyphenyl)-5-[(E)-2-phenylethenyl]-7H-pyrrolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-hydroxyphenyl)-5-[(E)-2-phenylethenyl]-7H-pyrrolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-3-methoxypropan-1-one
PubChem CID159814676
Molecular FormulaC30H30N4O4
Molecular Weight510.59 g/mol
Exact Mass510.23
IUPAC Name1-[4-[2-(4-hydroxyphenyl)-5-[(E)-2-phenylethenyl]-7H-pyrrolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCN(C(=O)c2cc(-c3ccc(O)cc3)nc3c2C(/C=C/c2ccccc2)=NC3)CC1
InChIInChI=1S/C30H30N4O4/c1-38-18-13-28(36)33-14-16-34(17-15-33)30(37)24-19-26(22-8-10-23(35)11-9-22)32-27-20-31-25(29(24)27)12-7-21-5-3-2-4-6-21/h2-12,19,35H,13-18,20H2,1H3/b12-7+
InChIKeyNLLQPVUFRLOFAR-KPKJPENVSA-N
XLogP3.79
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-(4-hydroxyphenyl)-5-[(E)-2-phenylethenyl]-7H-pyrrolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-3-methoxypropan-1-one 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

(4-cyclopropylpiperazin-1-yl)-[2-(4-hydroxyphenyl)-5-[(E)-2-phenylethenyl]-7H-pyrrolo[3,4-b]pyridin-4-yl]methanone
CID 159548178
4-[6-(4-hydroxyphenyl)-3-(2-phenylethenyl)-2H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperazine-1-carboxylic acid
CID 137071534
4-[6-(4-hydroxyphenyl)-3-(2-phenylethenyl)-2H-pyrazolo[3,4-b]pyridine-4-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 137046294
2-[4-[6-(4-hydroxyphenyl)-3-(2-phenylethenyl)-2H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 137159615
3-methoxy-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]propan-1-one
CID 108536410
1-[4-[2-(4-methylphenyl)quinoline-4-carbonyl]piperazin-1-yl]ethanone
CID 2344841
(6-methyl-2-phenylquinolin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42749683
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 108533555
(4-ethylpiperazin-1-yl)-[2-(4-methylphenyl)quinolin-4-yl]methanone
CID 4202012
(4-hydroxyphenyl)-[1-[2-(4-methoxyphenyl)quinoline-4-carbonyl]piperidin-4-yl]methanone
CID 24615482
[3-[2-(4-fluorophenyl)ethenyl]-6-(4-hydroxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]-piperazin-1-ylmethanone
CID 137092113
[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6185790

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-hydroxyphenyl)-5-[(E)-2-phenylethenyl]-7H-pyrrolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[4-[2-(4-hydroxyphenyl)-5-[(E)-2-phenylethenyl]-7H-pyrrolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-3-methoxypropan-1-one (CID 159814676) is 1-[4-[2-(4-hydroxyphenyl)-5-[(E)-2-phenylethenyl]-7H-pyrrolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[4-[2-(4-hydroxyphenyl)-5-[(E)-2-phenylethenyl]-7H-pyrrolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[4-[2-(4-hydroxyphenyl)-5-[(E)-2-phenylethenyl]-7H-pyrrolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCN(C(=O)c2cc(-c3ccc(O)cc3)nc3c2C(/C=C/c2ccccc2)=NC3)CC1.
What is the InChIKey of 1-[4-[2-(4-hydroxyphenyl)-5-[(E)-2-phenylethenyl]-7H-pyrrolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-3-methoxypropan-1-one?
The InChIKey is NLLQPVUFRLOFAR-KPKJPENVSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-38-18-13-28(36)33-14-16-34(17-15-33)30(37)24-19-26(22-8-10-23(35)11-9-22)32-27-20-31-25(29(24)27)12-7-21-5-3-2-4-6-21/h2-12,19,35H,13-18,20H2,1H3/b12-7+.
What are the key properties of 1-[4-[2-(4-hydroxyphenyl)-5-[(E)-2-phenylethenyl]-7H-pyrrolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-3-methoxypropan-1-one?
1-[4-[2-(4-hydroxyphenyl)-5-[(E)-2-phenylethenyl]-7H-pyrrolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-3-methoxypropan-1-one has a molecular weight of 510.59 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-hydroxyphenyl)-5-[(E)-2-phenylethenyl]-7H-pyrrolo[3,4-b]pyridine-4-carbonyl]piperazin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 159814676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).