N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-methoxyquinoline-4-carboxamide

C18H18N4O3 — CID 71667377

IUPACN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-methoxyquinoline-4-carboxamide
SMILESCOc1ccc2nccc(C(=O)NCC(=O)N3CCC[C@H]3C#N)c2c1
InChIInChI=1S/C18H18N4O3/c1-25-13-4-5-16-15(9-13)14(6-7-20-16)18(24)21-11-17(23)22-8-2-3-12(22)10-19/h4-7,9,12H,2-3,8,11H2,1H3,(H,21,24)/t12-/m0/s1
InChIKeyYPWQFVMQCFSLCP-LBPRGKRZSA-N
MW338.37 g/mol
LogP1.49
Rot. Bonds4

About N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-methoxyquinoline-4-carboxamide

N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-methoxyquinoline-4-carboxamide (PubChem CID 71667377) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-methoxyquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-methoxyquinoline-4-carboxamide
PubChem CID71667377
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC NameN-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-methoxyquinoline-4-carboxamide
SMILESCOc1ccc2nccc(C(=O)NCC(=O)N3CCC[C@H]3C#N)c2c1
InChIInChI=1S/C18H18N4O3/c1-25-13-4-5-16-15(9-13)14(6-7-20-16)18(24)21-11-17(23)22-8-2-3-12(22)10-19/h4-7,9,12H,2-3,8,11H2,1H3,(H,21,24)/t12-/m0/s1
InChIKeyYPWQFVMQCFSLCP-LBPRGKRZSA-N
XLogP1.49
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-methoxyquinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-methoxyquinoline-4-carboxamide (CID 71667377) is N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-methoxyquinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-methoxyquinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-methoxyquinoline-4-carboxamide is COc1ccc2nccc(C(=O)NCC(=O)N3CCC[C@H]3C#N)c2c1.
What is the InChIKey of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-methoxyquinoline-4-carboxamide?
The InChIKey is YPWQFVMQCFSLCP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-25-13-4-5-16-15(9-13)14(6-7-20-16)18(24)21-11-17(23)22-8-2-3-12(22)10-19/h4-7,9,12H,2-3,8,11H2,1H3,(H,21,24)/t12-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-methoxyquinoline-4-carboxamide?
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-methoxyquinoline-4-carboxamide has a molecular weight of 338.37 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-6-methoxyquinoline-4-carboxamide is sourced from PubChem (CID 71667377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).