[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride

C24H30ClN3O2 — CID 120746950

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
SMILESCc1ccc(C(=O)N2CCCC(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)C2)cc1.Cl
InChIInChI=1S/C24H29N3O2.ClH/c1-17-9-11-19(12-10-17)23(28)26-13-5-8-20(14-26)24(29)27-15-21(22(25)16-27)18-6-3-2-4-7-18;/h2-4,6-7,9-12,20-22H,5,8,13-16,25H2,1H3;1H/t20?,21-,22+;/m0./s1
InChIKeyHCJWNSCTWQNRLQ-NDVCSMSESA-N
MW427.98 g/mol
LogP3.22
Rot. Bonds3

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride (PubChem CID 120746950) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
PubChem CID120746950
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
SMILESCc1ccc(C(=O)N2CCCC(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)C2)cc1.Cl
InChIInChI=1S/C24H29N3O2.ClH/c1-17-9-11-19(12-10-17)23(28)26-13-5-8-20(14-26)24(29)27-15-21(22(25)16-27)18-6-3-2-4-7-18;/h2-4,6-7,9-12,20-22H,5,8,13-16,25H2,1H3;1H/t20?,21-,22+;/m0./s1
InChIKeyHCJWNSCTWQNRLQ-NDVCSMSESA-N
XLogP3.22
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride with MolForge

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone
CID 120746309
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzoylpiperidin-3-yl)methanone
CID 120743578
(3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136477
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone
CID 119412708
3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)piperidine-1-carboxamide;hydrochloride
CID 120746164
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
CID 120656131
[1-(4-methylbenzoyl)piperidin-3-yl]-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46404619
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
[4-(methylamino)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
CID 119563251
methyl 1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 47027047

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride (CID 120746950) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride is Cc1ccc(C(=O)N2CCCC(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)C2)cc1.Cl.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride?
The InChIKey is HCJWNSCTWQNRLQ-NDVCSMSESA-N. The full InChI is InChI=1S/C24H29N3O2.ClH/c1-17-9-11-19(12-10-17)23(28)26-13-5-8-20(14-26)24(29)27-15-21(22(25)16-27)18-6-3-2-4-7-18;/h2-4,6-7,9-12,20-22H,5,8,13-16,25H2,1H3;1H/t20?,21-,22+;/m0./s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride has a molecular weight of 427.98 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride is sourced from PubChem (CID 120746950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).