(3R)-N-[2-[(3S)-3-aminopyrrolidin-1-yl]-6-chloroquinolin-5-yl]-3-phenylbutanamide

C23H25ClN4O — CID 11384286

IUPAC(3R)-N-[2-[(3S)-3-aminopyrrolidin-1-yl]-6-chloroquinolin-5-yl]-3-phenylbutanamide
SMILESC[C@H](CC(=O)Nc1c(Cl)ccc2nc(N3CC[C@H](N)C3)ccc12)c1ccccc1
InChIInChI=1S/C23H25ClN4O/c1-15(16-5-3-2-4-6-16)13-22(29)27-23-18-7-10-21(28-12-11-17(25)14-28)26-20(18)9-8-19(23)24/h2-10,15,17H,11-14,25H2,1H3,(H,27,29)/t15-,17+/m1/s1
InChIKeyQBBJXWLPTPKFRD-WBVHZDCISA-N
MW408.93 g/mol
LogP4.56
Rot. Bonds5

About (3R)-N-[2-[(3S)-3-aminopyrrolidin-1-yl]-6-chloroquinolin-5-yl]-3-phenylbutanamide

(3R)-N-[2-[(3S)-3-aminopyrrolidin-1-yl]-6-chloroquinolin-5-yl]-3-phenylbutanamide (PubChem CID 11384286) has the molecular formula C23H25ClN4O and a molecular weight of 408.93 g/mol. Its IUPAC name is (3R)-N-[2-[(3S)-3-aminopyrrolidin-1-yl]-6-chloroquinolin-5-yl]-3-phenylbutanamide.

Molecular Properties

Compound Name(3R)-N-[2-[(3S)-3-aminopyrrolidin-1-yl]-6-chloroquinolin-5-yl]-3-phenylbutanamide
PubChem CID11384286
Molecular FormulaC23H25ClN4O
Molecular Weight408.93 g/mol
Exact Mass408.17
IUPAC Name(3R)-N-[2-[(3S)-3-aminopyrrolidin-1-yl]-6-chloroquinolin-5-yl]-3-phenylbutanamide
SMILESC[C@H](CC(=O)Nc1c(Cl)ccc2nc(N3CC[C@H](N)C3)ccc12)c1ccccc1
InChIInChI=1S/C23H25ClN4O/c1-15(16-5-3-2-4-6-16)13-22(29)27-23-18-7-10-21(28-12-11-17(25)14-28)26-20(18)9-8-19(23)24/h2-10,15,17H,11-14,25H2,1H3,(H,27,29)/t15-,17+/m1/s1
InChIKeyQBBJXWLPTPKFRD-WBVHZDCISA-N
XLogP4.56
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[(3S)-3-aminopyrrolidin-1-yl]-6-chloroquinolin-5-yl]-3-phenylbutanamide?
The IUPAC name of (3R)-N-[2-[(3S)-3-aminopyrrolidin-1-yl]-6-chloroquinolin-5-yl]-3-phenylbutanamide (CID 11384286) is (3R)-N-[2-[(3S)-3-aminopyrrolidin-1-yl]-6-chloroquinolin-5-yl]-3-phenylbutanamide.
What is the SMILES notation for (3R)-N-[2-[(3S)-3-aminopyrrolidin-1-yl]-6-chloroquinolin-5-yl]-3-phenylbutanamide?
The canonical SMILES for (3R)-N-[2-[(3S)-3-aminopyrrolidin-1-yl]-6-chloroquinolin-5-yl]-3-phenylbutanamide is C[C@H](CC(=O)Nc1c(Cl)ccc2nc(N3CC[C@H](N)C3)ccc12)c1ccccc1.
What is the InChIKey of (3R)-N-[2-[(3S)-3-aminopyrrolidin-1-yl]-6-chloroquinolin-5-yl]-3-phenylbutanamide?
The InChIKey is QBBJXWLPTPKFRD-WBVHZDCISA-N. The full InChI is InChI=1S/C23H25ClN4O/c1-15(16-5-3-2-4-6-16)13-22(29)27-23-18-7-10-21(28-12-11-17(25)14-28)26-20(18)9-8-19(23)24/h2-10,15,17H,11-14,25H2,1H3,(H,27,29)/t15-,17+/m1/s1.
What are the key properties of (3R)-N-[2-[(3S)-3-aminopyrrolidin-1-yl]-6-chloroquinolin-5-yl]-3-phenylbutanamide?
(3R)-N-[2-[(3S)-3-aminopyrrolidin-1-yl]-6-chloroquinolin-5-yl]-3-phenylbutanamide has a molecular weight of 408.93 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[(3S)-3-aminopyrrolidin-1-yl]-6-chloroquinolin-5-yl]-3-phenylbutanamide is sourced from PubChem (CID 11384286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).