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2-[2-[(E)-3-cyanoprop-1-enyl]phenyl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide

C32H30N6O2 — CID 53378250

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[2-[(E)-3-cyanoprop-1-enyl]phenyl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
SMILESCn1c2ccccc2n2c3nc(-c4ccccc4/C=C/CC#N)ccc3c(=O)c(C(=O)NCCN3CCCC3)c12
InChIInChI=1S/C32H30N6O2/c1-36-26-13-4-5-14-27(26)38-30-24(15-16-25(35-30)23-12-3-2-10-22(23)11-6-7-17-33)29(39)28(32(36)38)31(40)34-18-21-37-19-8-9-20-37/h2-6,10-16H,7-9,18-21H2,1H3,(H,34,40)/b11-6+
InChIKeyQQMJAUKDLWBKER-IZZDOVSWSA-N
MW530.63 g/mol
LogP4.76
Rot. Bonds7

About 2-[2-[(E)-3-cyanoprop-1-enyl]phenyl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide

2-[2-[(E)-3-cyanoprop-1-enyl]phenyl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 53378250) has the molecular formula C32H30N6O2 and a molecular weight of 530.63 g/mol. Its IUPAC name is 2-[2-[(E)-3-cyanoprop-1-enyl]phenyl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

Compound Name2-[2-[(E)-3-cyanoprop-1-enyl]phenyl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
PubChem CID53378250
Molecular FormulaC32H30N6O2
Molecular Weight530.63 g/mol
Exact Mass530.24
IUPAC Name2-[2-[(E)-3-cyanoprop-1-enyl]phenyl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
SMILESCn1c2ccccc2n2c3nc(-c4ccccc4/C=C/CC#N)ccc3c(=O)c(C(=O)NCCN3CCCC3)c12
InChIInChI=1S/C32H30N6O2/c1-36-26-13-4-5-14-27(26)38-30-24(15-16-25(35-30)23-12-3-2-10-22(23)11-6-7-17-33)29(39)28(32(36)38)31(40)34-18-21-37-19-8-9-20-37/h2-6,10-16H,7-9,18-21H2,1H3,(H,34,40)/b11-6+
InChIKeyQQMJAUKDLWBKER-IZZDOVSWSA-N
XLogP4.76
TPSA95.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(E)-3-cyanoprop-1-enyl]phenyl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-3-cyanoprop-1-enyl]phenyl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The IUPAC name of 2-[2-[(E)-3-cyanoprop-1-enyl]phenyl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide (CID 53378250) is 2-[2-[(E)-3-cyanoprop-1-enyl]phenyl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide.
What is the SMILES notation for 2-[2-[(E)-3-cyanoprop-1-enyl]phenyl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The canonical SMILES for 2-[2-[(E)-3-cyanoprop-1-enyl]phenyl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide is Cn1c2ccccc2n2c3nc(-c4ccccc4/C=C/CC#N)ccc3c(=O)c(C(=O)NCCN3CCCC3)c12.
What is the InChIKey of 2-[2-[(E)-3-cyanoprop-1-enyl]phenyl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The InChIKey is QQMJAUKDLWBKER-IZZDOVSWSA-N. The full InChI is InChI=1S/C32H30N6O2/c1-36-26-13-4-5-14-27(26)38-30-24(15-16-25(35-30)23-12-3-2-10-22(23)11-6-7-17-33)29(39)28(32(36)38)31(40)34-18-21-37-19-8-9-20-37/h2-6,10-16H,7-9,18-21H2,1H3,(H,34,40)/b11-6+.
What are the key properties of 2-[2-[(E)-3-cyanoprop-1-enyl]phenyl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
2-[2-[(E)-3-cyanoprop-1-enyl]phenyl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide has a molecular weight of 530.63 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-3-cyanoprop-1-enyl]phenyl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 53378250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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