N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-4-carboxamide

C18H18N4O2 — CID 90655538

IUPACN-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C18H18N4O2/c1-12(18(24)22-10-4-5-13(22)11-19)21-17(23)15-8-9-20-16-7-3-2-6-14(15)16/h2-3,6-9,12-13H,4-5,10H2,1H3,(H,21,23)/t12-,13-/m0/s1
InChIKeyCJZDFIOVUXAMNO-STQMWFEESA-N
MW322.37 g/mol
LogP1.87
Rot. Bonds3

About N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-4-carboxamide

N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-4-carboxamide (PubChem CID 90655538) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-4-carboxamide
PubChem CID90655538
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC NameN-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C18H18N4O2/c1-12(18(24)22-10-4-5-13(22)11-19)21-17(23)15-8-9-20-16-7-3-2-6-14(15)16/h2-3,6-9,12-13H,4-5,10H2,1H3,(H,21,23)/t12-,13-/m0/s1
InChIKeyCJZDFIOVUXAMNO-STQMWFEESA-N
XLogP1.87
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-4-carboxamide?
The IUPAC name of N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-4-carboxamide (CID 90655538) is N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-4-carboxamide is C[C@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-4-carboxamide?
The InChIKey is CJZDFIOVUXAMNO-STQMWFEESA-N. The full InChI is InChI=1S/C18H18N4O2/c1-12(18(24)22-10-4-5-13(22)11-19)21-17(23)15-8-9-20-16-7-3-2-6-14(15)16/h2-3,6-9,12-13H,4-5,10H2,1H3,(H,21,23)/t12-,13-/m0/s1.
What are the key properties of N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-4-carboxamide?
N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-4-carboxamide has a molecular weight of 322.37 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 90655538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).