(2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

C26H30ClN3O3 — CID 72712558

IUPAC(2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O.Cl
InChIInChI=1S/C26H29N3O3.ClH/c1-17(27-2)25(30)28-22-14-12-19-9-5-7-11-23(19)29(26(22)31)16-21-20-10-6-4-8-18(20)13-15-24(21)32-3;/h4-11,13,15,17,22,27H,12,14,16H2,1-3H3,(H,28,30);1H/t17-,22-;/m0./s1
InChIKeyXXRJWHMVZYDBGX-ZLLYMXMVSA-N
MW468.00 g/mol
LogP3.84
Rot. Bonds6

About (2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

(2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 72712558) has the molecular formula C26H30ClN3O3 and a molecular weight of 468.00 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
PubChem CID72712558
Molecular FormulaC26H30ClN3O3
Molecular Weight468.00 g/mol
Exact Mass467.20
IUPAC Name(2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O.Cl
InChIInChI=1S/C26H29N3O3.ClH/c1-17(27-2)25(30)28-22-14-12-19-9-5-7-11-23(19)29(26(22)31)16-21-20-10-6-4-8-18(20)13-15-24(21)32-3;/h4-11,13,15,17,22,27H,12,14,16H2,1-3H3,(H,28,30);1H/t17-,22-;/m0./s1
InChIKeyXXRJWHMVZYDBGX-ZLLYMXMVSA-N
XLogP3.84
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-{(3s)-5-(4-Aminobenzoyl)-1-[(2-Methoxynaphthalen-1-Yl)methyl]-2-Oxo-2,3,4,5-Tetrahydro-1h-1,5-Benzodiazepin-3-Yl}-N~2~-Methyl-L-Alaninamide
CID 71819719
N-[2-(3-(3-Methylaminophenyl)-7-methoxynaphth-1-yl)ethyl]acetamide
CID 44579115
N-[2-(3-(3-Dimethylaminophenyl)-7-methoxynaphth-1-yl)ethyl]acetamide
CID 44579163
3-methoxy-N-(2-methylphenyl)naphthalene-2-carboxamide
CID 750181
N-(2-ethylphenyl)-2-[(2-hydroxynaphthalen-1-yl)methyl-methylamino]acetamide
CID 2496326
2-[(4-methoxyphenyl)methyl-methylamino]-N-naphthalen-1-ylpropanamide
CID 16318694
N-(5-Methoxynaphthalen-1-yl)-2-(4-cyclohexylpiperazin-1-yl)-acetamide
CID 51003167
5-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 10716365
5-methoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 10763158
(2S)-N-[(3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-1-(3-methylbutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 72711026
(S)-N-[(S)-1-(6-Bromo-2-methoxy-naphthalen-1-ylmethyl)-5-(3-methyl-butyryl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl]-2-methylamino-propionamide hydrochloride
CID 72711028
(2S)-N-[(3S)-1-(4-aminobenzoyl)-5-[(2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
CID 72711718

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The IUPAC name of (2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 72712558) is (2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The canonical SMILES for (2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O.Cl.
What is the InChIKey of (2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
The InChIKey is XXRJWHMVZYDBGX-ZLLYMXMVSA-N. The full InChI is InChI=1S/C26H29N3O3.ClH/c1-17(27-2)25(30)28-22-14-12-19-9-5-7-11-23(19)29(26(22)31)16-21-20-10-6-4-8-18(20)13-15-24(21)32-3;/h4-11,13,15,17,22,27H,12,14,16H2,1-3H3,(H,28,30);1H/t17-,22-;/m0./s1.
What are the key properties of (2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?
(2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 468.00 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 72712558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).