(2S)-7-N-(2-cyclopropylethyl)-1-N-(1-ethylpiperidin-4-yl)-1-N,2-dimethyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1,7-dicarboxamide

C25H37N5O3 — CID 142529073

IUPAC(2S)-7-N-(2-cyclopropylethyl)-1-N-(1-ethylpiperidin-4-yl)-1-N,2-dimethyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1,7-dicarboxamide
SMILESCCN1CCC(N(C)C(=O)N2c3ccc(C(=O)NCCC4CC4)cc3NC(=O)C[C@@H]2C)CC1
InChIInChI=1S/C25H37N5O3/c1-4-29-13-10-20(11-14-29)28(3)25(33)30-17(2)15-23(31)27-21-16-19(7-8-22(21)30)24(32)26-12-9-18-5-6-18/h7-8,16-18,20H,4-6,9-15H2,1-3H3,(H,26,32)(H,27,31)/t17-/m0/s1
InChIKeyFKGMHPTWIHXAIY-KRWDZBQOSA-N
MW455.60 g/mol
LogP3.29
Rot. Bonds6

About (2S)-7-N-(2-cyclopropylethyl)-1-N-(1-ethylpiperidin-4-yl)-1-N,2-dimethyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1,7-dicarboxamide

(2S)-7-N-(2-cyclopropylethyl)-1-N-(1-ethylpiperidin-4-yl)-1-N,2-dimethyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1,7-dicarboxamide (PubChem CID 142529073) has the molecular formula C25H37N5O3 and a molecular weight of 455.60 g/mol. Its IUPAC name is (2S)-7-N-(2-cyclopropylethyl)-1-N-(1-ethylpiperidin-4-yl)-1-N,2-dimethyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1,7-dicarboxamide.

Molecular Properties

Compound Name(2S)-7-N-(2-cyclopropylethyl)-1-N-(1-ethylpiperidin-4-yl)-1-N,2-dimethyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1,7-dicarboxamide
PubChem CID142529073
Molecular FormulaC25H37N5O3
Molecular Weight455.60 g/mol
Exact Mass455.29
IUPAC Name(2S)-7-N-(2-cyclopropylethyl)-1-N-(1-ethylpiperidin-4-yl)-1-N,2-dimethyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1,7-dicarboxamide
SMILESCCN1CCC(N(C)C(=O)N2c3ccc(C(=O)NCCC4CC4)cc3NC(=O)C[C@@H]2C)CC1
InChIInChI=1S/C25H37N5O3/c1-4-29-13-10-20(11-14-29)28(3)25(33)30-17(2)15-23(31)27-21-16-19(7-8-22(21)30)24(32)26-12-9-18-5-6-18/h7-8,16-18,20H,4-6,9-15H2,1-3H3,(H,26,32)(H,27,31)/t17-/m0/s1
InChIKeyFKGMHPTWIHXAIY-KRWDZBQOSA-N
XLogP3.29
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-7-N-(2-cyclopropylethyl)-1-N-(1-ethylpiperidin-4-yl)-1-N,2-dimethyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1,7-dicarboxamide with MolForge

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Related Compounds

(2S)-N-(2-cyclopropylethyl)-2-methyl-4-oxo-1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 137499325
tert-butyl 4-[(2S)-7-(2-cyclopropylethylcarbamoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbonyl]piperazine-1-carboxylate
CID 149242317
N-(2-cyclopropylethyl)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxamide
CID 137499276
(2S)-N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 155928431
N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 137499266
3-amino-N-[2-(1-ethylpiperidin-4-yl)ethyl]benzamide;dihydrochloride
CID 119885053
(2S)-N-(2-cyclopropylethyl)-1-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide
CID 161492005
1-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
CID 20968106
N-(2-cyclohexylethyl)-2-oxo-1,3-dihydroindole-6-carboxamide
CID 102712046
(2S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide
CID 159772344
N-[2-(cycloheptylamino)ethyl]-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 119620864
N-(3-aminopropyl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 119407918

Frequently Asked Questions

What is the IUPAC name of (2S)-7-N-(2-cyclopropylethyl)-1-N-(1-ethylpiperidin-4-yl)-1-N,2-dimethyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1,7-dicarboxamide?
The IUPAC name of (2S)-7-N-(2-cyclopropylethyl)-1-N-(1-ethylpiperidin-4-yl)-1-N,2-dimethyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1,7-dicarboxamide (CID 142529073) is (2S)-7-N-(2-cyclopropylethyl)-1-N-(1-ethylpiperidin-4-yl)-1-N,2-dimethyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1,7-dicarboxamide.
What is the SMILES notation for (2S)-7-N-(2-cyclopropylethyl)-1-N-(1-ethylpiperidin-4-yl)-1-N,2-dimethyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1,7-dicarboxamide?
The canonical SMILES for (2S)-7-N-(2-cyclopropylethyl)-1-N-(1-ethylpiperidin-4-yl)-1-N,2-dimethyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1,7-dicarboxamide is CCN1CCC(N(C)C(=O)N2c3ccc(C(=O)NCCC4CC4)cc3NC(=O)C[C@@H]2C)CC1.
What is the InChIKey of (2S)-7-N-(2-cyclopropylethyl)-1-N-(1-ethylpiperidin-4-yl)-1-N,2-dimethyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1,7-dicarboxamide?
The InChIKey is FKGMHPTWIHXAIY-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H37N5O3/c1-4-29-13-10-20(11-14-29)28(3)25(33)30-17(2)15-23(31)27-21-16-19(7-8-22(21)30)24(32)26-12-9-18-5-6-18/h7-8,16-18,20H,4-6,9-15H2,1-3H3,(H,26,32)(H,27,31)/t17-/m0/s1.
What are the key properties of (2S)-7-N-(2-cyclopropylethyl)-1-N-(1-ethylpiperidin-4-yl)-1-N,2-dimethyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1,7-dicarboxamide?
(2S)-7-N-(2-cyclopropylethyl)-1-N-(1-ethylpiperidin-4-yl)-1-N,2-dimethyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1,7-dicarboxamide has a molecular weight of 455.60 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-N-(2-cyclopropylethyl)-1-N-(1-ethylpiperidin-4-yl)-1-N,2-dimethyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1,7-dicarboxamide is sourced from PubChem (CID 142529073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).