2-[(3S)-1-[[6-[(Z)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide

C27H32N6O3 — CID 140780713

IUPAC2-[(3S)-1-[[6-[(Z)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
SMILESCNC(C)(C(N)=O)[C@@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(/C(N)=N/N)ccc23)C1=O
InChIInChI=1S/C27H32N6O3/c1-27(31-2,26(29)35)21-12-9-16-6-4-5-7-22(16)33(25(21)34)15-20-19-11-8-18(24(28)32-30)14-17(19)10-13-23(20)36-3/h4-8,10-11,13-14,21,31H,9,12,15,30H2,1-3H3,(H2,28,32)(H2,29,35)/t21-,27?/m1/s1
InChIKeyDKQUUMQNJZSTGH-XJQHNOHDSA-N
MW488.59 g/mol
LogP1.99
Rot. Bonds7

About 2-[(3S)-1-[[6-[(Z)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide

2-[(3S)-1-[[6-[(Z)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 140780713) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-[(3S)-1-[[6-[(Z)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name2-[(3S)-1-[[6-[(Z)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
PubChem CID140780713
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name2-[(3S)-1-[[6-[(Z)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
SMILESCNC(C)(C(N)=O)[C@@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(/C(N)=N/N)ccc23)C1=O
InChIInChI=1S/C27H32N6O3/c1-27(31-2,26(29)35)21-12-9-16-6-4-5-7-22(16)33(25(21)34)15-20-19-11-8-18(24(28)32-30)14-17(19)10-13-23(20)36-3/h4-8,10-11,13-14,21,31H,9,12,15,30H2,1-3H3,(H2,28,32)(H2,29,35)/t21-,27?/m1/s1
InChIKeyDKQUUMQNJZSTGH-XJQHNOHDSA-N
XLogP1.99
TPSA149.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[[6-[(E)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 123782555
2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 140741150
2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-methylsulfonylacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 140741149
2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-[4-(2,2-dimethylpropanoyl)benzoyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 140741307
2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(trifluoromethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 140741207
2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1-methylpyrazole-4-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 140741153
6-methoxy-5-[[3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]naphthalene-2-carboxylic acid
CID 118555760
2-[(3S)-1-[2-(2-chloronaphthalen-1-yl)ethyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 140780715
2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(2,2,2-trifluoro-1,1-dihydroxyethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 140741137
2-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 140741255
2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 140741115
2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(1-methylpyrazole-3-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
CID 140741148

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[[6-[(Z)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of 2-[(3S)-1-[[6-[(Z)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (CID 140780713) is 2-[(3S)-1-[[6-[(Z)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for 2-[(3S)-1-[[6-[(Z)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for 2-[(3S)-1-[[6-[(Z)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide is CNC(C)(C(N)=O)[C@@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(/C(N)=N/N)ccc23)C1=O.
What is the InChIKey of 2-[(3S)-1-[[6-[(Z)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is DKQUUMQNJZSTGH-XJQHNOHDSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-27(31-2,26(29)35)21-12-9-16-6-4-5-7-22(16)33(25(21)34)15-20-19-11-8-18(24(28)32-30)14-17(19)10-13-23(20)36-3/h4-8,10-11,13-14,21,31H,9,12,15,30H2,1-3H3,(H2,28,32)(H2,29,35)/t21-,27?/m1/s1.
What are the key properties of 2-[(3S)-1-[[6-[(Z)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
2-[(3S)-1-[[6-[(Z)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 488.59 g/mol, XLogP of 1.99, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[[6-[(Z)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 140780713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).