(2S,4R)-4-hydroxy-1-[4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide

C29H38N4O4 — CID 118147814

IUPAC(2S,4R)-4-hydroxy-1-[4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
SMILESCC1(CN2CCC(COc3ccc(-c4ccc(C(=O)N5C[C@H](O)C[C@H]5C(N)=O)cc4)cn3)CC2)CCC1
InChIInChI=1S/C29H38N4O4/c1-29(11-2-12-29)19-32-13-9-20(10-14-32)18-37-26-8-7-23(16-31-26)21-3-5-22(6-4-21)28(36)33-17-24(34)15-25(33)27(30)35/h3-8,16,20,24-25,34H,2,9-15,17-19H2,1H3,(H2,30,35)/t24-,25+/m1/s1
InChIKeyLRRWGJKZGQGWRX-RPBOFIJWSA-N
MW506.65 g/mol
LogP3.09
Rot. Bonds8

About (2S,4R)-4-hydroxy-1-[4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 118147814) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
PubChem CID118147814
Molecular FormulaC29H38N4O4
Molecular Weight506.65 g/mol
Exact Mass506.29
IUPAC Name(2S,4R)-4-hydroxy-1-[4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
SMILESCC1(CN2CCC(COc3ccc(-c4ccc(C(=O)N5C[C@H](O)C[C@H]5C(N)=O)cc4)cn3)CC2)CCC1
InChIInChI=1S/C29H38N4O4/c1-29(11-2-12-29)19-32-13-9-20(10-14-32)18-37-26-8-7-23(16-31-26)21-3-5-22(6-4-21)28(36)33-17-24(34)15-25(33)27(30)35/h3-8,16,20,24-25,34H,2,9-15,17-19H2,1H3,(H2,30,35)/t24-,25+/m1/s1
InChIKeyLRRWGJKZGQGWRX-RPBOFIJWSA-N
XLogP3.09
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[3-fluoro-4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 118147875
1-[4-[6-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 90017310
1-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 90018921
2-[(2S,4R)-1-[4-[6-[(1-heptylpiperidin-4-yl)methoxy]-3-pyridinyl]benzoyl]-4-hydroxypyrrolidin-2-yl]acetamide
CID 146229061
(2S,4R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 118147792
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone
CID 118147976
[(3S)-3-hydroxypiperidin-1-yl]-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 90017566
(3-hydroxypiperidin-1-yl)-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 90017000
4-hydroxy-2-methyl-1-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 118109892
(2S,4R)-1-[4-[5-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 129119702
pyrrolidin-1-yl-[4-[6-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 72699662
(2S)-1-[4-[4-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methylamino]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 118147990

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide (CID 118147814) is (2S,4R)-4-hydroxy-1-[4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide is CC1(CN2CCC(COc3ccc(-c4ccc(C(=O)N5C[C@H](O)C[C@H]5C(N)=O)cc4)cn3)CC2)CCC1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is LRRWGJKZGQGWRX-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-29(11-2-12-29)19-32-13-9-20(10-14-32)18-37-26-8-7-23(16-31-26)21-3-5-22(6-4-21)28(36)33-17-24(34)15-25(33)27(30)35/h3-8,16,20,24-25,34H,2,9-15,17-19H2,1H3,(H2,30,35)/t24-,25+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 506.65 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118147814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).