4-(azepan-1-yl)-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-oxobutanamide

C16H29N3O3 — CID 56882826

IUPAC4-(azepan-1-yl)-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCCCCC1)NC[C@@H]1CCNC[C@H]1O
InChIInChI=1S/C16H29N3O3/c20-14-12-17-8-7-13(14)11-18-15(21)5-6-16(22)19-9-3-1-2-4-10-19/h13-14,17,20H,1-12H2,(H,18,21)/t13-,14+/m0/s1
InChIKeyILSCCUAVEQECNZ-UONOGXRCSA-N
MW311.43 g/mol
LogP0.26
Rot. Bonds5

About 4-(azepan-1-yl)-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-oxobutanamide

4-(azepan-1-yl)-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-oxobutanamide (PubChem CID 56882826) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-oxobutanamide
PubChem CID56882826
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Name4-(azepan-1-yl)-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCCCCC1)NC[C@@H]1CCNC[C@H]1O
InChIInChI=1S/C16H29N3O3/c20-14-12-17-8-7-13(14)11-18-15(21)5-6-16(22)19-9-3-1-2-4-10-19/h13-14,17,20H,1-12H2,(H,18,21)/t13-,14+/m0/s1
InChIKeyILSCCUAVEQECNZ-UONOGXRCSA-N
XLogP0.26
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azocan-1-yl)-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]acetamide;dihydrochloride
CID 154907305
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide;hydrochloride
CID 120947386
1-butanoyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]piperidine-3-carboxamide;hydrochloride
CID 120947710
N-[3-(azepan-1-yl)-3-oxopropyl]piperidine-3-carboxamide;hydrochloride
CID 119310932
N-[3-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-oxopropyl]cyclohexanecarboxamide
CID 120946529
1-pyrrolidin-1-yl-3-(pyrrolidin-3-ylamino)propan-1-one
CID 79724661
N-(piperidin-3-ylmethyl)azepane-1-carboxamide
CID 79152631
1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
3-cyclobutyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide;hydrochloride
CID 120944731
N-[(1-acetylpyrrolidin-3-yl)methyl]-4-oxo-4-pyrrolidin-1-ylbutanamide
CID 177056527
N-[(4-methylpiperidin-3-yl)methyl]pyrrolidine-1-carboxamide
CID 114955817
1-(2,2-dimethylpropanoyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]piperidine-3-carboxamide
CID 120946337

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-oxobutanamide?
The IUPAC name of 4-(azepan-1-yl)-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-oxobutanamide (CID 56882826) is 4-(azepan-1-yl)-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-oxobutanamide.
What is the SMILES notation for 4-(azepan-1-yl)-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-oxobutanamide?
The canonical SMILES for 4-(azepan-1-yl)-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-oxobutanamide is O=C(CCC(=O)N1CCCCCC1)NC[C@@H]1CCNC[C@H]1O.
What is the InChIKey of 4-(azepan-1-yl)-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-oxobutanamide?
The InChIKey is ILSCCUAVEQECNZ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H29N3O3/c20-14-12-17-8-7-13(14)11-18-15(21)5-6-16(22)19-9-3-1-2-4-10-19/h13-14,17,20H,1-12H2,(H,18,21)/t13-,14+/m0/s1.
What are the key properties of 4-(azepan-1-yl)-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-oxobutanamide?
4-(azepan-1-yl)-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-oxobutanamide has a molecular weight of 311.43 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[[(3S,4S)-3-hydroxypiperidin-4-yl]methyl]-4-oxobutanamide is sourced from PubChem (CID 56882826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).