cyclopentyl-[4-[[4-(3-piperidin-1-ylpropoxy)cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepan-1-yl]methanone

C27H43N3O2 — CID 142884732

IUPACcyclopentyl-[4-[[4-(3-piperidin-1-ylpropoxy)cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCCC1)N1CCCN(CC2=CC=C(OCCCN3CCCCC3)CC=C2)CC1
InChIInChI=1S/C27H43N3O2/c31-27(25-10-2-3-11-25)30-19-7-17-29(20-21-30)23-24-9-6-12-26(14-13-24)32-22-8-18-28-15-4-1-5-16-28/h6,9,13-14,25H,1-5,7-8,10-12,15-23H2
InChIKeyXUFNLJVLYGDREK-UHFFFAOYSA-N
MW441.66 g/mol
LogP4.37
Rot. Bonds8

About cyclopentyl-[4-[[4-(3-piperidin-1-ylpropoxy)cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepan-1-yl]methanone

cyclopentyl-[4-[[4-(3-piperidin-1-ylpropoxy)cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 142884732) has the molecular formula C27H43N3O2 and a molecular weight of 441.66 g/mol. Its IUPAC name is cyclopentyl-[4-[[4-(3-piperidin-1-ylpropoxy)cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[4-[[4-(3-piperidin-1-ylpropoxy)cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepan-1-yl]methanone
PubChem CID142884732
Molecular FormulaC27H43N3O2
Molecular Weight441.66 g/mol
Exact Mass441.34
IUPAC Namecyclopentyl-[4-[[4-(3-piperidin-1-ylpropoxy)cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCCC1)N1CCCN(CC2=CC=C(OCCCN3CCCCC3)CC=C2)CC1
InChIInChI=1S/C27H43N3O2/c31-27(25-10-2-3-11-25)30-19-7-17-29(20-21-30)23-24-9-6-12-26(14-13-24)32-22-8-18-28-15-4-1-5-16-28/h6,9,13-14,25H,1-5,7-8,10-12,15-23H2
InChIKeyXUFNLJVLYGDREK-UHFFFAOYSA-N
XLogP4.37
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.66
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cycloheptyl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63309624
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
cyclopropyl-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]methanone
CID 165435335
[4-(5-aminopentyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 43252118
cyclopropyl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308401
cyclobutyl-(4-pentylpiperazin-1-yl)methanone
CID 113075121
(4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone
CID 10072727
cycloheptyl(pyrrolidin-1-yl)methanone
CID 62778687
cyclohexyl(piperidin-1-yl)methanone
CID 12760854
aziridin-1-yl(cyclohexyl)methanone
CID 2309619
cyclohexyl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 78798588
cyclohexyl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398878

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[4-[[4-(3-piperidin-1-ylpropoxy)cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopentyl-[4-[[4-(3-piperidin-1-ylpropoxy)cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepan-1-yl]methanone (CID 142884732) is cyclopentyl-[4-[[4-(3-piperidin-1-ylpropoxy)cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopentyl-[4-[[4-(3-piperidin-1-ylpropoxy)cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopentyl-[4-[[4-(3-piperidin-1-ylpropoxy)cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepan-1-yl]methanone is O=C(C1CCCC1)N1CCCN(CC2=CC=C(OCCCN3CCCCC3)CC=C2)CC1.
What is the InChIKey of cyclopentyl-[4-[[4-(3-piperidin-1-ylpropoxy)cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is XUFNLJVLYGDREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O2/c31-27(25-10-2-3-11-25)30-19-7-17-29(20-21-30)23-24-9-6-12-26(14-13-24)32-22-8-18-28-15-4-1-5-16-28/h6,9,13-14,25H,1-5,7-8,10-12,15-23H2.
What are the key properties of cyclopentyl-[4-[[4-(3-piperidin-1-ylpropoxy)cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepan-1-yl]methanone?
cyclopentyl-[4-[[4-(3-piperidin-1-ylpropoxy)cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 441.66 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[4-[[4-(3-piperidin-1-ylpropoxy)cyclohepta-1,3,6-trien-1-yl]methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 142884732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).