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

C31H39ClN4O2 — CID 72949281

IUPAC(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(piperidin-1-ylmethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2ccc(CN3CCCCC3)c3ccccc23)C1=O.Cl
InChIInChI=1S/C31H38N4O2.ClH/c1-22(32-2)30(36)33-28-17-16-23-10-4-7-13-29(23)35(31(28)37)21-25-15-14-24(20-34-18-8-3-9-19-34)26-11-5-6-12-27(25)26;/h4-7,10-15,22,28,32H,3,8-9,16-21H2,1-2H3,(H,33,36);1H/t22-,28-;/m0./s1
InChIKeyQDJZRVOCVGHNEJ-SGBHLBGMSA-N
MW535.13 g/mol
LogP4.82
Rot. Bonds7

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

(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(piperidin-1-ylmethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride (PubChem CID 72949281) has the molecular formula C31H39ClN4O2 and a molecular weight of 535.13 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(piperidin-1-ylmethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(piperidin-1-ylmethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride
PubChem CID72949281
Molecular FormulaC31H39ClN4O2
Molecular Weight535.13 g/mol
Exact Mass534.28
IUPAC Name(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(piperidin-1-ylmethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2ccc(CN3CCCCC3)c3ccccc23)C1=O.Cl
InChIInChI=1S/C31H38N4O2.ClH/c1-22(32-2)30(36)33-28-17-16-23-10-4-7-13-29(23)35(31(28)37)21-25-15-14-24(20-34-18-8-3-9-19-34)26-11-5-6-12-27(25)26;/h4-7,10-15,22,28,32H,3,8-9,16-21H2,1-2H3,(H,33,36);1H/t22-,28-;/m0./s1
InChIKeyQDJZRVOCVGHNEJ-SGBHLBGMSA-N
XLogP4.82
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.13
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(piperidin-1-ylmethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(piperidin-1-ylmethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(piperidin-1-ylmethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride (CID 72949281) is (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(piperidin-1-ylmethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(piperidin-1-ylmethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(piperidin-1-ylmethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride is CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2ccc(CN3CCCCC3)c3ccccc23)C1=O.Cl.
What is the InChIKey of (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(piperidin-1-ylmethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride?
The InChIKey is QDJZRVOCVGHNEJ-SGBHLBGMSA-N. The full InChI is InChI=1S/C31H38N4O2.ClH/c1-22(32-2)30(36)33-28-17-16-23-10-4-7-13-29(23)35(31(28)37)21-25-15-14-24(20-34-18-8-3-9-19-34)26-11-5-6-12-27(25)26;/h4-7,10-15,22,28,32H,3,8-9,16-21H2,1-2H3,(H,33,36);1H/t22-,28-;/m0./s1.
What are the key properties of (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(piperidin-1-ylmethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride?
(2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(piperidin-1-ylmethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride has a molecular weight of 535.13 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[(3S)-2-oxo-1-[[4-(piperidin-1-ylmethyl)naphthalen-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide;hydrochloride is sourced from PubChem (CID 72949281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).