5-amino-4-chloro-N-[(3S,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide

C33H41ClN4O4 — CID 54418496

IUPAC5-amino-4-chloro-N-[(3S,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
SMILESCOc1cc(Cl)c(N)cc1C(=O)N[C@@H]1CCN(C(C)CC(C(=O)N(C)C)(c2ccccc2)c2ccccc2)C[C@@H]1OC
InChIInChI=1S/C33H41ClN4O4/c1-22(20-33(32(40)37(2)3,23-12-8-6-9-13-23)24-14-10-7-11-15-24)38-17-16-28(30(21-38)42-5)36-31(39)25-18-27(35)26(34)19-29(25)41-4/h6-15,18-19,22,28,30H,16-17,20-21,35H2,1-5H3,(H,36,39)/t22?,28-,30+/m1/s1
InChIKeyVZDARSZALHHBFY-GAGSKXHMSA-N
MW593.17 g/mol
LogP4.60
Rot. Bonds10

About 5-amino-4-chloro-N-[(3S,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide

5-amino-4-chloro-N-[(3S,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide (PubChem CID 54418496) has the molecular formula C33H41ClN4O4 and a molecular weight of 593.17 g/mol. Its IUPAC name is 5-amino-4-chloro-N-[(3S,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-amino-4-chloro-N-[(3S,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
PubChem CID54418496
Molecular FormulaC33H41ClN4O4
Molecular Weight593.17 g/mol
Exact Mass592.28
IUPAC Name5-amino-4-chloro-N-[(3S,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
SMILESCOc1cc(Cl)c(N)cc1C(=O)N[C@@H]1CCN(C(C)CC(C(=O)N(C)C)(c2ccccc2)c2ccccc2)C[C@@H]1OC
InChIInChI=1S/C33H41ClN4O4/c1-22(20-33(32(40)37(2)3,23-12-8-6-9-13-23)24-14-10-7-11-15-24)38-17-16-28(30(21-38)42-5)36-31(39)25-18-27(35)26(34)19-29(25)41-4/h6-15,18-19,22,28,30H,16-17,20-21,35H2,1-5H3,(H,36,39)/t22?,28-,30+/m1/s1
InChIKeyVZDARSZALHHBFY-GAGSKXHMSA-N
XLogP4.60
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.17
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-amino-4-chloro-N-[(3S,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide with MolForge

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Related Compounds

2-amino-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]benzamide;hydrate
CID 139684801
4-amino-5-cyano-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-2-hydroxybenzamide;hydrate
CID 86744576
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid
CID 18545998
4-amino-5-chloro-N-[(3R,4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 142644081
4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid
CID 70047365
[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]phosphonic acid
CID 58600249
[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-butan-2-yloxyphosphinic acid
CID 66624096
bis(N-[(3S,4S)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]thiophene-3-carboxamide);hydrate
CID 88516274
N-[2-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N,4-dimethylpiperazine-1-carboxamide
CID 67922862
N-[2-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]-N,4-dimethylpiperazine-1-carboxamide
CID 15078539
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate
CID 70048632
methyl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-4-methylhexanoate
CID 157040616

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-chloro-N-[(3S,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide?
The IUPAC name of 5-amino-4-chloro-N-[(3S,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide (CID 54418496) is 5-amino-4-chloro-N-[(3S,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide.
What is the SMILES notation for 5-amino-4-chloro-N-[(3S,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide?
The canonical SMILES for 5-amino-4-chloro-N-[(3S,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide is COc1cc(Cl)c(N)cc1C(=O)N[C@@H]1CCN(C(C)CC(C(=O)N(C)C)(c2ccccc2)c2ccccc2)C[C@@H]1OC.
What is the InChIKey of 5-amino-4-chloro-N-[(3S,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide?
The InChIKey is VZDARSZALHHBFY-GAGSKXHMSA-N. The full InChI is InChI=1S/C33H41ClN4O4/c1-22(20-33(32(40)37(2)3,23-12-8-6-9-13-23)24-14-10-7-11-15-24)38-17-16-28(30(21-38)42-5)36-31(39)25-18-27(35)26(34)19-29(25)41-4/h6-15,18-19,22,28,30H,16-17,20-21,35H2,1-5H3,(H,36,39)/t22?,28-,30+/m1/s1.
What are the key properties of 5-amino-4-chloro-N-[(3S,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide?
5-amino-4-chloro-N-[(3S,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide has a molecular weight of 593.17 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-chloro-N-[(3S,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide is sourced from PubChem (CID 54418496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).