4-methoxy-N-[5-[5-[(2S)-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide

C29H26N6O3 — CID 51136871

IUPAC4-methoxy-N-[5-[5-[(2S)-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4cnc5ccccc5c4)n3)cn2)cc1
InChIInChI=1S/C29H26N6O3/c1-37-23-11-8-20(9-12-23)28(36)32-26-13-10-22(17-31-26)27-33-29(38-34-27)25-7-4-14-35(25)18-19-15-21-5-2-3-6-24(21)30-16-19/h2-3,5-6,8-13,15-17,25H,4,7,14,18H2,1H3,(H,31,32,36)/t25-/m0/s1
InChIKeyJKZPHBHISFJWJI-VWLOTQADSA-N
MW506.57 g/mol
LogP5.28
Rot. Bonds7

About 4-methoxy-N-[5-[5-[(2S)-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide

4-methoxy-N-[5-[5-[(2S)-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide (PubChem CID 51136871) has the molecular formula C29H26N6O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is 4-methoxy-N-[5-[5-[(2S)-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[5-[5-[(2S)-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
PubChem CID51136871
Molecular FormulaC29H26N6O3
Molecular Weight506.57 g/mol
Exact Mass506.21
IUPAC Name4-methoxy-N-[5-[5-[(2S)-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4cnc5ccccc5c4)n3)cn2)cc1
InChIInChI=1S/C29H26N6O3/c1-37-23-11-8-20(9-12-23)28(36)32-26-13-10-22(17-31-26)27-33-29(38-34-27)25-7-4-14-35(25)18-19-15-21-5-2-3-6-24(21)30-16-19/h2-3,5-6,8-13,15-17,25H,4,7,14,18H2,1H3,(H,31,32,36)/t25-/m0/s1
InChIKeyJKZPHBHISFJWJI-VWLOTQADSA-N
XLogP5.28
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[5-[5-[(2S)-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide?
The IUPAC name of 4-methoxy-N-[5-[5-[(2S)-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide (CID 51136871) is 4-methoxy-N-[5-[5-[(2S)-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[5-[5-[(2S)-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide?
The canonical SMILES for 4-methoxy-N-[5-[5-[(2S)-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide is COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4cnc5ccccc5c4)n3)cn2)cc1.
What is the InChIKey of 4-methoxy-N-[5-[5-[(2S)-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide?
The InChIKey is JKZPHBHISFJWJI-VWLOTQADSA-N. The full InChI is InChI=1S/C29H26N6O3/c1-37-23-11-8-20(9-12-23)28(36)32-26-13-10-22(17-31-26)27-33-29(38-34-27)25-7-4-14-35(25)18-19-15-21-5-2-3-6-24(21)30-16-19/h2-3,5-6,8-13,15-17,25H,4,7,14,18H2,1H3,(H,31,32,36)/t25-/m0/s1.
What are the key properties of 4-methoxy-N-[5-[5-[(2S)-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide?
4-methoxy-N-[5-[5-[(2S)-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide has a molecular weight of 506.57 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[5-[5-[(2S)-1-(quinolin-3-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 51136871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).