(2S,4S)-1-[(5-chloroquinolin-8-yl)methyl]-4-methoxypyrrolidine-2-carboxamide

C16H18ClN3O2 — CID 128979983

IUPAC(2S,4S)-1-[(5-chloroquinolin-8-yl)methyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(N)=O)N(Cc2ccc(Cl)c3cccnc23)C1
InChIInChI=1S/C16H18ClN3O2/c1-22-11-7-14(16(18)21)20(9-11)8-10-4-5-13(17)12-3-2-6-19-15(10)12/h2-6,11,14H,7-9H2,1H3,(H2,18,21)/t11-,14-/m0/s1
InChIKeyMRLTZQSXLIQRLC-FZMZJTMJSA-N
MW319.79 g/mol
LogP1.96
Rot. Bonds4

About (2S,4S)-1-[(5-chloroquinolin-8-yl)methyl]-4-methoxypyrrolidine-2-carboxamide

(2S,4S)-1-[(5-chloroquinolin-8-yl)methyl]-4-methoxypyrrolidine-2-carboxamide (PubChem CID 128979983) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is (2S,4S)-1-[(5-chloroquinolin-8-yl)methyl]-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(5-chloroquinolin-8-yl)methyl]-4-methoxypyrrolidine-2-carboxamide
PubChem CID128979983
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name(2S,4S)-1-[(5-chloroquinolin-8-yl)methyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(N)=O)N(Cc2ccc(Cl)c3cccnc23)C1
InChIInChI=1S/C16H18ClN3O2/c1-22-11-7-14(16(18)21)20(9-11)8-10-4-5-13(17)12-3-2-6-19-15(10)12/h2-6,11,14H,7-9H2,1H3,(H2,18,21)/t11-,14-/m0/s1
InChIKeyMRLTZQSXLIQRLC-FZMZJTMJSA-N
XLogP1.96
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(5-chloroquinolin-8-yl)methyl]-4-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(5-chloroquinolin-8-yl)methyl]-4-methoxypyrrolidine-2-carboxamide (CID 128979983) is (2S,4S)-1-[(5-chloroquinolin-8-yl)methyl]-4-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(5-chloroquinolin-8-yl)methyl]-4-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(5-chloroquinolin-8-yl)methyl]-4-methoxypyrrolidine-2-carboxamide is CO[C@H]1C[C@@H](C(N)=O)N(Cc2ccc(Cl)c3cccnc23)C1.
What is the InChIKey of (2S,4S)-1-[(5-chloroquinolin-8-yl)methyl]-4-methoxypyrrolidine-2-carboxamide?
The InChIKey is MRLTZQSXLIQRLC-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-22-11-7-14(16(18)21)20(9-11)8-10-4-5-13(17)12-3-2-6-19-15(10)12/h2-6,11,14H,7-9H2,1H3,(H2,18,21)/t11-,14-/m0/s1.
What are the key properties of (2S,4S)-1-[(5-chloroquinolin-8-yl)methyl]-4-methoxypyrrolidine-2-carboxamide?
(2S,4S)-1-[(5-chloroquinolin-8-yl)methyl]-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 319.79 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(5-chloroquinolin-8-yl)methyl]-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 128979983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).