(4S)-4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one

C21H25N3O — CID 98800328

IUPAC(4S)-4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1C[C@H](CN[C@@H]2CCN(Cc3ccccc3)C2)c2ccccc2N1
InChIInChI=1S/C21H25N3O/c25-21-12-17(19-8-4-5-9-20(19)23-21)13-22-18-10-11-24(15-18)14-16-6-2-1-3-7-16/h1-9,17-18,22H,10-15H2,(H,23,25)/t17-,18-/m1/s1
InChIKeySOCSULALKBRIEZ-QZTJIDSGSA-N
MW335.45 g/mol
LogP2.98
Rot. Bonds5

About (4S)-4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one

(4S)-4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 98800328) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is (4S)-4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name(4S)-4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID98800328
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name(4S)-4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1C[C@H](CN[C@@H]2CCN(Cc3ccccc3)C2)c2ccccc2N1
InChIInChI=1S/C21H25N3O/c25-21-12-17(19-8-4-5-9-20(19)23-21)13-22-18-10-11-24(15-18)14-16-6-2-1-3-7-16/h1-9,17-18,22H,10-15H2,(H,23,25)/t17-,18-/m1/s1
InChIKeySOCSULALKBRIEZ-QZTJIDSGSA-N
XLogP2.98
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4S)-4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Related Compounds

(4R)-4-[[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one
CID 98890651
4-[[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one
CID 167954070
1-benzyl-N-(cyclobutylmethyl)pyrrolidin-3-amine
CID 43298230
7-[(1-benzylpyrrolidin-3-yl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 84591356
1-benzyl-N-[(2-methylcyclopentyl)methyl]pyrrolidin-3-amine
CID 107417487
4-(2-chloroethyl)-3,4-dihydro-1H-quinolin-2-one
CID 14624973
1-benzyl-N-[(5-iodofuran-2-yl)methyl]pyrrolidin-3-amine
CID 43784616
1-benzyl-N-(cyclopropylmethyl)azepan-3-amine
CID 83488648
N'-[(3S)-1-benzylpyrrolidin-3-yl]propane-1,3-diamine
CID 54251680
(3S)-1-benzyl-N-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-amine
CID 30034860
1-benzyl-N-(3,4-dihydro-2H-pyran-2-ylmethyl)pyrrolidin-3-amine
CID 62065627
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 134025863

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of (4S)-4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one (CID 98800328) is (4S)-4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for (4S)-4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for (4S)-4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one is O=C1C[C@H](CN[C@@H]2CCN(Cc3ccccc3)C2)c2ccccc2N1.
What is the InChIKey of (4S)-4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is SOCSULALKBRIEZ-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H25N3O/c25-21-12-17(19-8-4-5-9-20(19)23-21)13-22-18-10-11-24(15-18)14-16-6-2-1-3-7-16/h1-9,17-18,22H,10-15H2,(H,23,25)/t17-,18-/m1/s1.
What are the key properties of (4S)-4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one?
(4S)-4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 335.45 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 98800328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).