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

C22H27N3O — CID 98890651

IUPAC(4R)-4-[[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESC[C@H](c1ccccc1)N1CC[C@@H](NC[C@@H]2CC(=O)Nc3ccccc32)C1
InChIInChI=1S/C22H27N3O/c1-16(17-7-3-2-4-8-17)25-12-11-19(15-25)23-14-18-13-22(26)24-21-10-6-5-9-20(18)21/h2-10,16,18-19,23H,11-15H2,1H3,(H,24,26)/t16-,18+,19-/m1/s1
InChIKeyGQEVWHPZQRHIRL-NZSAHSFTSA-N
MW349.48 g/mol
LogP3.54
Rot. Bonds5

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

(4R)-4-[[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 98890651) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is (4R)-4-[[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name(4R)-4-[[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID98890651
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name(4R)-4-[[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESC[C@H](c1ccccc1)N1CC[C@@H](NC[C@@H]2CC(=O)Nc3ccccc32)C1
InChIInChI=1S/C22H27N3O/c1-16(17-7-3-2-4-8-17)25-12-11-19(15-25)23-14-18-13-22(26)24-21-10-6-5-9-20(18)21/h2-10,16,18-19,23H,11-15H2,1H3,(H,24,26)/t16-,18+,19-/m1/s1
InChIKeyGQEVWHPZQRHIRL-NZSAHSFTSA-N
XLogP3.54
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of (4R)-4-[[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one (CID 98890651) is (4R)-4-[[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for (4R)-4-[[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for (4R)-4-[[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one is C[C@H](c1ccccc1)N1CC[C@@H](NC[C@@H]2CC(=O)Nc3ccccc32)C1.
What is the InChIKey of (4R)-4-[[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is GQEVWHPZQRHIRL-NZSAHSFTSA-N. The full InChI is InChI=1S/C22H27N3O/c1-16(17-7-3-2-4-8-17)25-12-11-19(15-25)23-14-18-13-22(26)24-21-10-6-5-9-20(18)21/h2-10,16,18-19,23H,11-15H2,1H3,(H,24,26)/t16-,18+,19-/m1/s1.
What are the key properties of (4R)-4-[[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one?
(4R)-4-[[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 349.48 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]methyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 98890651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).