N-methyl-3-[2-(methylamino)propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide;hydrochloride

C27H32ClN5O3 — CID 118077290

IUPACN-methyl-3-[2-(methylamino)propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide;hydrochloride
SMILESCNC(=O)N1CC(NC(=O)C(C)NC)C(=O)N(Cc2c(C)ccc3ccccc23)c2ccccc21.Cl
InChIInChI=1S/C27H31N5O3.ClH/c1-17-13-14-19-9-5-6-10-20(19)21(17)15-31-23-11-7-8-12-24(23)32(27(35)29-4)16-22(26(31)34)30-25(33)18(2)28-3;/h5-14,18,22,28H,15-16H2,1-4H3,(H,29,35)(H,30,33);1H
InChIKeyPCDGQUVSDPMYBQ-UHFFFAOYSA-N
MW510.04 g/mol
LogP3.36
Rot. Bonds5

About N-methyl-3-[2-(methylamino)propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide;hydrochloride

N-methyl-3-[2-(methylamino)propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide;hydrochloride (PubChem CID 118077290) has the molecular formula C27H32ClN5O3 and a molecular weight of 510.04 g/mol. Its IUPAC name is N-methyl-3-[2-(methylamino)propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-methyl-3-[2-(methylamino)propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide;hydrochloride
PubChem CID118077290
Molecular FormulaC27H32ClN5O3
Molecular Weight510.04 g/mol
Exact Mass509.22
IUPAC NameN-methyl-3-[2-(methylamino)propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide;hydrochloride
SMILESCNC(=O)N1CC(NC(=O)C(C)NC)C(=O)N(Cc2c(C)ccc3ccccc23)c2ccccc21.Cl
InChIInChI=1S/C27H31N5O3.ClH/c1-17-13-14-19-9-5-6-10-20(19)21(17)15-31-23-11-7-8-12-24(23)32(27(35)29-4)16-22(26(31)34)30-25(33)18(2)28-3;/h5-14,18,22,28H,15-16H2,1-4H3,(H,29,35)(H,30,33);1H
InChIKeyPCDGQUVSDPMYBQ-UHFFFAOYSA-N
XLogP3.36
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.04
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-(methylamino)propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide;hydrochloride?
The IUPAC name of N-methyl-3-[2-(methylamino)propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide;hydrochloride (CID 118077290) is N-methyl-3-[2-(methylamino)propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide;hydrochloride.
What is the SMILES notation for N-methyl-3-[2-(methylamino)propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide;hydrochloride?
The canonical SMILES for N-methyl-3-[2-(methylamino)propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide;hydrochloride is CNC(=O)N1CC(NC(=O)C(C)NC)C(=O)N(Cc2c(C)ccc3ccccc23)c2ccccc21.Cl.
What is the InChIKey of N-methyl-3-[2-(methylamino)propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide;hydrochloride?
The InChIKey is PCDGQUVSDPMYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3.ClH/c1-17-13-14-19-9-5-6-10-20(19)21(17)15-31-23-11-7-8-12-24(23)32(27(35)29-4)16-22(26(31)34)30-25(33)18(2)28-3;/h5-14,18,22,28H,15-16H2,1-4H3,(H,29,35)(H,30,33);1H.
What are the key properties of N-methyl-3-[2-(methylamino)propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide;hydrochloride?
N-methyl-3-[2-(methylamino)propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide;hydrochloride has a molecular weight of 510.04 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-(methylamino)propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide;hydrochloride is sourced from PubChem (CID 118077290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).