2-[4-[1-[5-(4-methoxyphenyl)thiophen-2-yl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

C35H38N6O3S — CID 136602334

IUPAC2-[4-[1-[5-(4-methoxyphenyl)thiophen-2-yl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESCOc1ccc(-c2ccc(CC(C)Nc3cc[nH]c(=O)c3-c3nc4cc5c(cc4[nH]3)CN(CCCN3CCCC3)C5=O)s2)cc1
InChIInChI=1S/C35H38N6O3S/c1-22(18-26-10-11-31(45-26)23-6-8-25(44-2)9-7-23)37-28-12-13-36-34(42)32(28)33-38-29-19-24-21-41(17-5-16-40-14-3-4-15-40)35(43)27(24)20-30(29)39-33/h6-13,19-20,22H,3-5,14-18,21H2,1-2H3,(H,38,39)(H2,36,37,42)
InChIKeyNNVDBEKGXUGJKN-UHFFFAOYSA-N
MW622.80 g/mol
LogP6.14
Rot. Bonds11

About 2-[4-[1-[5-(4-methoxyphenyl)thiophen-2-yl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

2-[4-[1-[5-(4-methoxyphenyl)thiophen-2-yl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (PubChem CID 136602334) has the molecular formula C35H38N6O3S and a molecular weight of 622.80 g/mol. Its IUPAC name is 2-[4-[1-[5-(4-methoxyphenyl)thiophen-2-yl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.

Molecular Properties

Compound Name2-[4-[1-[5-(4-methoxyphenyl)thiophen-2-yl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
PubChem CID136602334
Molecular FormulaC35H38N6O3S
Molecular Weight622.80 g/mol
Exact Mass622.27
IUPAC Name2-[4-[1-[5-(4-methoxyphenyl)thiophen-2-yl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESCOc1ccc(-c2ccc(CC(C)Nc3cc[nH]c(=O)c3-c3nc4cc5c(cc4[nH]3)CN(CCCN3CCCC3)C5=O)s2)cc1
InChIInChI=1S/C35H38N6O3S/c1-22(18-26-10-11-31(45-26)23-6-8-25(44-2)9-7-23)37-28-12-13-36-34(42)32(28)33-38-29-19-24-21-41(17-5-16-40-14-3-4-15-40)35(43)27(24)20-30(29)39-33/h6-13,19-20,22H,3-5,14-18,21H2,1-2H3,(H,38,39)(H2,36,37,42)
InChIKeyNNVDBEKGXUGJKN-UHFFFAOYSA-N
XLogP6.14
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.80
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[1-[5-(4-methoxyphenyl)thiophen-2-yl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[5-(4-methoxyphenyl)thiophen-2-yl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The IUPAC name of 2-[4-[1-[5-(4-methoxyphenyl)thiophen-2-yl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (CID 136602334) is 2-[4-[1-[5-(4-methoxyphenyl)thiophen-2-yl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.
What is the SMILES notation for 2-[4-[1-[5-(4-methoxyphenyl)thiophen-2-yl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The canonical SMILES for 2-[4-[1-[5-(4-methoxyphenyl)thiophen-2-yl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is COc1ccc(-c2ccc(CC(C)Nc3cc[nH]c(=O)c3-c3nc4cc5c(cc4[nH]3)CN(CCCN3CCCC3)C5=O)s2)cc1.
What is the InChIKey of 2-[4-[1-[5-(4-methoxyphenyl)thiophen-2-yl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The InChIKey is NNVDBEKGXUGJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O3S/c1-22(18-26-10-11-31(45-26)23-6-8-25(44-2)9-7-23)37-28-12-13-36-34(42)32(28)33-38-29-19-24-21-41(17-5-16-40-14-3-4-15-40)35(43)27(24)20-30(29)39-33/h6-13,19-20,22H,3-5,14-18,21H2,1-2H3,(H,38,39)(H2,36,37,42).
What are the key properties of 2-[4-[1-[5-(4-methoxyphenyl)thiophen-2-yl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
2-[4-[1-[5-(4-methoxyphenyl)thiophen-2-yl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one has a molecular weight of 622.80 g/mol, XLogP of 6.14, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[5-(4-methoxyphenyl)thiophen-2-yl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(3-pyrrolidin-1-ylpropyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is sourced from PubChem (CID 136602334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).