(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

C29H32ClN5O3 — CID 72950822

IUPAC(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
SMILESCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(-c4cn[nH]c4)ccc23)C1=O.Cl
InChIInChI=1S/C29H31N5O3.ClH/c1-18(30-2)28(35)33-25-12-9-19-6-4-5-7-26(19)34(29(25)36)17-24-23-11-8-20(22-15-31-32-16-22)14-21(23)10-13-27(24)37-3;/h4-8,10-11,13-16,18,25,30H,9,12,17H2,1-3H3,(H,31,32)(H,33,35);1H/t18-,25-;/m0./s1
InChIKeyKQYCBSKEQQTYGT-WYCLLJLCSA-N
MW534.06 g/mol
LogP4.23
Rot. Bonds7

About (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

(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 (PubChem CID 72950822) has the molecular formula C29H32ClN5O3 and a molecular weight of 534.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID72950822
Molecular FormulaC29H32ClN5O3
Molecular Weight534.06 g/mol
Exact Mass533.22
IUPAC Name(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
SMILESCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(-c4cn[nH]c4)ccc23)C1=O.Cl
InChIInChI=1S/C29H31N5O3.ClH/c1-18(30-2)28(35)33-25-12-9-19-6-4-5-7-26(19)34(29(25)36)17-24-23-11-8-20(22-15-31-32-16-22)14-21(23)10-13-27(24)37-3;/h4-8,10-11,13-16,18,25,30H,9,12,17H2,1-3H3,(H,31,32)(H,33,35);1H/t18-,25-;/m0./s1
InChIKeyKQYCBSKEQQTYGT-WYCLLJLCSA-N
XLogP4.23
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.06
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(-c4cn[nH]c4)ccc23)C1=O.Cl.
What is the InChIKey of (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?
The InChIKey is KQYCBSKEQQTYGT-WYCLLJLCSA-N. The full InChI is InChI=1S/C29H31N5O3.ClH/c1-18(30-2)28(35)33-25-12-9-19-6-4-5-7-26(19)34(29(25)36)17-24-23-11-8-20(22-15-31-32-16-22)14-21(23)10-13-27(24)37-3;/h4-8,10-11,13-16,18,25,30H,9,12,17H2,1-3H3,(H,31,32)(H,33,35);1H/t18-,25-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 534.06 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 72950822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).