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

C27H32N6O3 — CID 123782555

IUPACN-[1-[[6-[(E)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC1CCc2ccccc2N(Cc2c(OC)ccc3cc(/C(N)=N\N)ccc23)C1=O
InChIInChI=1S/C27H32N6O3/c1-16(30-2)26(34)31-22-12-9-17-6-4-5-7-23(17)33(27(22)35)15-21-20-11-8-19(25(28)32-29)14-18(20)10-13-24(21)36-3/h4-8,10-11,13-14,16,22,30H,9,12,15,29H2,1-3H3,(H2,28,32)(H,31,34)
InChIKeyZRXGQVDJIIYRDL-UHFFFAOYSA-N
MW488.59 g/mol
LogP2.00
Rot. Bonds7

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

N-[1-[[6-[(E)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 123782555) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[1-[[6-[(E)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[1-[[6-[(E)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
PubChem CID123782555
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC NameN-[1-[[6-[(E)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)NC1CCc2ccccc2N(Cc2c(OC)ccc3cc(/C(N)=N\N)ccc23)C1=O
InChIInChI=1S/C27H32N6O3/c1-16(30-2)26(34)31-22-12-9-17-6-4-5-7-23(17)33(27(22)35)15-21-20-11-8-19(25(28)32-29)14-18(20)10-13-24(21)36-3/h4-8,10-11,13-14,16,22,30H,9,12,15,29H2,1-3H3,(H2,28,32)(H,31,34)
InChIKeyZRXGQVDJIIYRDL-UHFFFAOYSA-N
XLogP2.00
TPSA135.07 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 ≤ 52.00
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

(2S)-N-[(3S)-1-[(6-cyclopropyl-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 72948909
N-[1-[(6-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 118555890
N-[(3S)-1-[[2-methoxy-6-(1,2,4-oxadiazol-3-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 134227482
(2S)-N-[(3S)-1-[[2-methoxy-6-(1H-pyrazol-4-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 72950822
N-[1-[(7-cyano-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 118555836
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
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
N-[(3S)-1-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 134227435
(2S)-N-[1-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 134238888
(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[(2-propoxynaphthalen-1-yl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 72950157
6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carboxylic acid
CID 73053728
(2S)-2-(azetidin-3-ylamino)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride
CID 72949813

Frequently Asked Questions

What is the IUPAC name of N-[1-[[6-[(E)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of 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) is N-[1-[[6-[(E)-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 N-[1-[[6-[(E)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for N-[1-[[6-[(E)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide is CNC(C)C(=O)NC1CCc2ccccc2N(Cc2c(OC)ccc3cc(/C(N)=N\N)ccc23)C1=O.
What is the InChIKey of N-[1-[[6-[(E)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is ZRXGQVDJIIYRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-16(30-2)26(34)31-22-12-9-17-6-4-5-7-23(17)33(27(22)35)15-21-20-11-8-19(25(28)32-29)14-18(20)10-13-24(21)36-3/h4-8,10-11,13-14,16,22,30H,9,12,15,29H2,1-3H3,(H2,28,32)(H,31,34).
What are the key properties of N-[1-[[6-[(E)-C-aminocarbonohydrazonoyl]-2-methoxynaphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide?
N-[1-[[6-[(E)-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 2.00, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[6-[(E)-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 123782555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).