1-[3-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-3-oxopropyl]piperidine-4-carboxamide

C20H36N4O3 — CID 110123324

IUPAC1-[3-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-3-oxopropyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(CCC(=O)N2CCCC(O)(CN3CCCC3)CC2)CC1
InChIInChI=1S/C20H36N4O3/c21-19(26)17-4-12-22(13-5-17)14-6-18(25)24-11-3-7-20(27,8-15-24)16-23-9-1-2-10-23/h17,27H,1-16H2,(H2,21,26)
InChIKeyYYMQCLJWOPOCDF-UHFFFAOYSA-N
MW380.53 g/mol
LogP0.41
Rot. Bonds6

About 1-[3-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-3-oxopropyl]piperidine-4-carboxamide

1-[3-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-3-oxopropyl]piperidine-4-carboxamide (PubChem CID 110123324) has the molecular formula C20H36N4O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is 1-[3-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-3-oxopropyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-3-oxopropyl]piperidine-4-carboxamide
PubChem CID110123324
Molecular FormulaC20H36N4O3
Molecular Weight380.53 g/mol
Exact Mass380.28
IUPAC Name1-[3-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-3-oxopropyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(CCC(=O)N2CCCC(O)(CN3CCCC3)CC2)CC1
InChIInChI=1S/C20H36N4O3/c21-19(26)17-4-12-22(13-5-17)14-6-18(25)24-11-3-7-20(27,8-15-24)16-23-9-1-2-10-23/h17,27H,1-16H2,(H2,21,26)
InChIKeyYYMQCLJWOPOCDF-UHFFFAOYSA-N
XLogP0.41
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-3-oxopropyl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-[2-[(4S)-4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 125022054
4-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]-4-oxobutanamide
CID 124971416
1,3-bis(azepan-1-yl)propan-1-one
CID 109033498
4-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-4-oxobutanoic acid
CID 110109075
1-[(1-hydroxycyclopentyl)methyl]piperidine-4-carboxylic acid
CID 65213026
[1-(3-oxo-3-piperidin-1-ylpropyl)piperidin-4-yl]urea
CID 71861034
3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(4R)-4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]azepan-1-yl]propan-1-one
CID 125018230
N-[1-[[1-(2-cyclohexylacetyl)-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 110098093
N-[1-[[(4S)-1-(2-cyclohexylacetyl)-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 125008831
2-[3-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]acetamide
CID 131943214
1-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 110932660
1-(3-cyclohexylpropanoyl)piperidine-4-carboxamide
CID 17312024

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-3-oxopropyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-3-oxopropyl]piperidine-4-carboxamide (CID 110123324) is 1-[3-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-3-oxopropyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-3-oxopropyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-3-oxopropyl]piperidine-4-carboxamide is NC(=O)C1CCN(CCC(=O)N2CCCC(O)(CN3CCCC3)CC2)CC1.
What is the InChIKey of 1-[3-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-3-oxopropyl]piperidine-4-carboxamide?
The InChIKey is YYMQCLJWOPOCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O3/c21-19(26)17-4-12-22(13-5-17)14-6-18(25)24-11-3-7-20(27,8-15-24)16-23-9-1-2-10-23/h17,27H,1-16H2,(H2,21,26).
What are the key properties of 1-[3-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-3-oxopropyl]piperidine-4-carboxamide?
1-[3-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-3-oxopropyl]piperidine-4-carboxamide has a molecular weight of 380.53 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-3-oxopropyl]piperidine-4-carboxamide is sourced from PubChem (CID 110123324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).