(2S,4R)-1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

C25H32N4O3 — CID 155881432

IUPAC(2S,4R)-1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(C(=O)N2CCC(N3C[C@H](O)C[C@H]3C(=O)NCc3cccnc3)CC2)cc1C
InChIInChI=1S/C25H32N4O3/c1-17-5-6-20(12-18(17)2)25(32)28-10-7-21(8-11-28)29-16-22(30)13-23(29)24(31)27-15-19-4-3-9-26-14-19/h3-6,9,12,14,21-23,30H,7-8,10-11,13,15-16H2,1-2H3,(H,27,31)/t22-,23+/m1/s1
InChIKeyLKLHUAUQKHGNON-PKTZIBPZSA-N
MW436.56 g/mol
LogP2.05
Rot. Bonds5

About (2S,4R)-1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 155881432) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is (2S,4R)-1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID155881432
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name(2S,4R)-1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(C(=O)N2CCC(N3C[C@H](O)C[C@H]3C(=O)NCc3cccnc3)CC2)cc1C
InChIInChI=1S/C25H32N4O3/c1-17-5-6-20(12-18(17)2)25(32)28-10-7-21(8-11-28)29-16-22(30)13-23(29)24(31)27-15-19-4-3-9-26-14-19/h3-6,9,12,14,21-23,30H,7-8,10-11,13,15-16H2,1-2H3,(H,27,31)/t22-,23+/m1/s1
InChIKeyLKLHUAUQKHGNON-PKTZIBPZSA-N
XLogP2.05
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-4-hydroxy-1-[1-(3-methyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 155881066
(2S,4R)-4-hydroxy-1-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 110197414
(2S,4R)-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 155880932
(2S,4R)-4-hydroxy-1-[1-(3-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 155881208
(2S,4R)-1-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 155881009
1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 796244
1-(3,4-dimethoxybenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 46412193
1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 70721657
(2S,4R)-1-(1-butanoylpiperidin-4-yl)-4-hydroxy-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 110197258
(3,4-dimethylphenyl)-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 128970177
2-(3,4-dimethylphenyl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide
CID 82123368
(3-methoxy-4-methylphenyl)-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 136519929

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (CID 155881432) is (2S,4R)-1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is Cc1ccc(C(=O)N2CCC(N3C[C@H](O)C[C@H]3C(=O)NCc3cccnc3)CC2)cc1C.
What is the InChIKey of (2S,4R)-1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is LKLHUAUQKHGNON-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-17-5-6-20(12-18(17)2)25(32)28-10-7-21(8-11-28)29-16-22(30)13-23(29)24(31)27-15-19-4-3-9-26-14-19/h3-6,9,12,14,21-23,30H,7-8,10-11,13,15-16H2,1-2H3,(H,27,31)/t22-,23+/m1/s1.
What are the key properties of (2S,4R)-1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-4-hydroxy-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 155881432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).