[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]methanone

C21H28N4O — CID 120749380

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]methanone
SMILESCCN(c1ccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cn1)C(C)C
InChIInChI=1S/C21H28N4O/c1-4-25(15(2)3)20-11-10-17(12-23-20)21(26)24-13-18(19(22)14-24)16-8-6-5-7-9-16/h5-12,15,18-19H,4,13-14,22H2,1-3H3/t18-,19+/m0/s1
InChIKeyASXJHOOKFZDYCS-RBUKOAKNSA-N
MW352.48 g/mol
LogP2.88
Rot. Bonds5

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]methanone

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]methanone (PubChem CID 120749380) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]methanone
PubChem CID120749380
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]methanone
SMILESCCN(c1ccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cn1)C(C)C
InChIInChI=1S/C21H28N4O/c1-4-25(15(2)3)20-11-10-17(12-23-20)21(26)24-13-18(19(22)14-24)16-8-6-5-7-9-16/h5-12,15,18-19H,4,13-14,22H2,1-3H3/t18-,19+/m0/s1
InChIKeyASXJHOOKFZDYCS-RBUKOAKNSA-N
XLogP2.88
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]methanone with MolForge

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-propylphenyl)methanone
CID 120746415
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 120748806
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride
CID 120742851
N-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide
CID 120748888
[(3S)-3-ethoxypiperidin-1-yl]-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]methanone
CID 95303037
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-bromo-3-pyridinyl)methanone;dihydrochloride
CID 120749957
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride
CID 120748231
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 120750144
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 120748136
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 120748120
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone
CID 120746283

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]methanone?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]methanone (CID 120749380) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]methanone is CCN(c1ccc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cn1)C(C)C.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]methanone?
The InChIKey is ASXJHOOKFZDYCS-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H28N4O/c1-4-25(15(2)3)20-11-10-17(12-23-20)21(26)24-13-18(19(22)14-24)16-8-6-5-7-9-16/h5-12,15,18-19H,4,13-14,22H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]methanone?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]methanone has a molecular weight of 352.48 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]methanone is sourced from PubChem (CID 120749380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).