1-(3,3-dimethylbutanoyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxamide

C22H34N4O2 — CID 136512000

IUPAC1-(3,3-dimethylbutanoyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)CC(=O)N1CCCC1C(=O)NC1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C22H34N4O2/c1-22(2,3)14-20(27)26-11-5-7-19(26)21(28)24-18-8-12-25(13-9-18)16-17-6-4-10-23-15-17/h4,6,10,15,18-19H,5,7-9,11-14,16H2,1-3H3,(H,24,28)
InChIKeyIXADWUYMYDUPBG-UHFFFAOYSA-N
MW386.54 g/mol
LogP2.59
Rot. Bonds5

About 1-(3,3-dimethylbutanoyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxamide

1-(3,3-dimethylbutanoyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 136512000) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-(3,3-dimethylbutanoyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(3,3-dimethylbutanoyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID136512000
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC Name1-(3,3-dimethylbutanoyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)CC(=O)N1CCCC1C(=O)NC1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C22H34N4O2/c1-22(2,3)14-20(27)26-11-5-7-19(26)21(28)24-18-8-12-25(13-9-18)16-17-6-4-10-23-15-17/h4,6,10,15,18-19H,5,7-9,11-14,16H2,1-3H3,(H,24,28)
InChIKeyIXADWUYMYDUPBG-UHFFFAOYSA-N
XLogP2.59
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(4-benzamidocyclohexyl)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 51071442
9-amino-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120989928
(2R)-2-amino-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propanamide;hydrochloride
CID 120872926
2-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride
CID 154893409
2-pyridin-3-yl-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]acetamide
CID 91774888
N-(1-benzylpiperidin-4-yl)-2-methyl-2-pyridin-3-ylpropanamide
CID 136519757
1-(3,3-dimethylbutanoyl)-N-phenylpyrrolidine-2-carboxamide
CID 134005373
N',N'-diethyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]butanediamide
CID 154795042
N-cyclopropyl-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47164597
N-(1-benzylpiperidin-4-yl)-1-oxo-2-(pyridin-3-ylmethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-3-carboxamide
CID 91919776
N-(3,3-dimethylbutyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 56875611
N-(1-benzylpiperidin-4-yl)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 42696104

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutanoyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(3,3-dimethylbutanoyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxamide (CID 136512000) is 1-(3,3-dimethylbutanoyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(3,3-dimethylbutanoyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(3,3-dimethylbutanoyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxamide is CC(C)(C)CC(=O)N1CCCC1C(=O)NC1CCN(Cc2cccnc2)CC1.
What is the InChIKey of 1-(3,3-dimethylbutanoyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is IXADWUYMYDUPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-22(2,3)14-20(27)26-11-5-7-19(26)21(28)24-18-8-12-25(13-9-18)16-17-6-4-10-23-15-17/h4,6,10,15,18-19H,5,7-9,11-14,16H2,1-3H3,(H,24,28).
What are the key properties of 1-(3,3-dimethylbutanoyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxamide?
1-(3,3-dimethylbutanoyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 386.54 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutanoyl)-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 136512000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).