2-[2-(dimethylamino)ethyl-methylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide

C28H37N7O2 — CID 135557778

IUPAC2-[2-(dimethylamino)ethyl-methylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide
SMILESCCN1CCCC1CNC(=O)c1ccc2c(c1)nc1n2CC(=O)Nc2ccc(N(C)CCN(C)C)cc2-1
InChIInChI=1S/C28H37N7O2/c1-5-34-12-6-7-21(34)17-29-28(37)19-8-11-25-24(15-19)31-27-22-16-20(33(4)14-13-32(2)3)9-10-23(22)30-26(36)18-35(25)27/h8-11,15-16,21H,5-7,12-14,17-18H2,1-4H3,(H,29,37)(H,30,36)
InChIKeyMIGQCQRKANFYLS-UHFFFAOYSA-N
MW503.65 g/mol
LogP2.87
Rot. Bonds8

About 2-[2-(dimethylamino)ethyl-methylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide

2-[2-(dimethylamino)ethyl-methylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide (PubChem CID 135557778) has the molecular formula C28H37N7O2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-methylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-methylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide
PubChem CID135557778
Molecular FormulaC28H37N7O2
Molecular Weight503.65 g/mol
Exact Mass503.30
IUPAC Name2-[2-(dimethylamino)ethyl-methylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide
SMILESCCN1CCCC1CNC(=O)c1ccc2c(c1)nc1n2CC(=O)Nc2ccc(N(C)CCN(C)C)cc2-1
InChIInChI=1S/C28H37N7O2/c1-5-34-12-6-7-21(34)17-29-28(37)19-8-11-25-24(15-19)31-27-22-16-20(33(4)14-13-32(2)3)9-10-23(22)30-26(36)18-35(25)27/h8-11,15-16,21H,5-7,12-14,17-18H2,1-4H3,(H,29,37)(H,30,36)
InChIKeyMIGQCQRKANFYLS-UHFFFAOYSA-N
XLogP2.87
TPSA85.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-methylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide?
The IUPAC name of 2-[2-(dimethylamino)ethyl-methylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide (CID 135557778) is 2-[2-(dimethylamino)ethyl-methylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-methylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-methylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide is CCN1CCCC1CNC(=O)c1ccc2c(c1)nc1n2CC(=O)Nc2ccc(N(C)CCN(C)C)cc2-1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-methylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide?
The InChIKey is MIGQCQRKANFYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O2/c1-5-34-12-6-7-21(34)17-29-28(37)19-8-11-25-24(15-19)31-27-22-16-20(33(4)14-13-32(2)3)9-10-23(22)30-26(36)18-35(25)27/h8-11,15-16,21H,5-7,12-14,17-18H2,1-4H3,(H,29,37)(H,30,36).
What are the key properties of 2-[2-(dimethylamino)ethyl-methylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide?
2-[2-(dimethylamino)ethyl-methylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide has a molecular weight of 503.65 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-methylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepine-11-carboxamide is sourced from PubChem (CID 135557778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).