8-amino-1-[4-(1-azacyclohept-4-yn-1-yl)piperidin-1-yl]nonan-1-one

C20H35N3O — CID 167071443

IUPAC8-amino-1-[4-(1-azacyclohept-4-yn-1-yl)piperidin-1-yl]nonan-1-one
SMILESCC(N)CCCCCCC(=O)N1CCC(N2CCC#CCC2)CC1
InChIInChI=1S/C20H35N3O/c1-18(21)10-6-2-3-7-11-20(24)23-16-12-19(13-17-23)22-14-8-4-5-9-15-22/h18-19H,2-3,6-17,21H2,1H3
InChIKeyJKTKHKRLTIAECL-UHFFFAOYSA-N
MW333.52 g/mol
LogP2.76
Rot. Bonds8

About 8-amino-1-[4-(1-azacyclohept-4-yn-1-yl)piperidin-1-yl]nonan-1-one

8-amino-1-[4-(1-azacyclohept-4-yn-1-yl)piperidin-1-yl]nonan-1-one (PubChem CID 167071443) has the molecular formula C20H35N3O and a molecular weight of 333.52 g/mol. Its IUPAC name is 8-amino-1-[4-(1-azacyclohept-4-yn-1-yl)piperidin-1-yl]nonan-1-one.

Molecular Properties

Compound Name8-amino-1-[4-(1-azacyclohept-4-yn-1-yl)piperidin-1-yl]nonan-1-one
PubChem CID167071443
Molecular FormulaC20H35N3O
Molecular Weight333.52 g/mol
Exact Mass333.28
IUPAC Name8-amino-1-[4-(1-azacyclohept-4-yn-1-yl)piperidin-1-yl]nonan-1-one
SMILESCC(N)CCCCCCC(=O)N1CCC(N2CCC#CCC2)CC1
InChIInChI=1S/C20H35N3O/c1-18(21)10-6-2-3-7-11-20(24)23-16-12-19(13-17-23)22-14-8-4-5-9-15-22/h18-19H,2-3,6-17,21H2,1H3
InChIKeyJKTKHKRLTIAECL-UHFFFAOYSA-N
XLogP2.76
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-(4-pyrrolidin-1-ylazepan-1-yl)pentan-1-one;dihydrochloride
CID 120565731
4-amino-1-(4-cyclopropylpiperazin-1-yl)pentan-1-one;dihydrochloride
CID 120564504
2-[1-(5-aminohexanoyl)piperidin-4-yl]oxyacetic acid
CID 82851206
4-amino-1-[4-(oxan-4-yl)piperazin-1-yl]pentan-1-one
CID 120565746
5-amino-1-[3-(trifluoromethyl)pyrrolidin-1-yl]hexan-1-one
CID 114271824
7-amino-1-(4-propan-2-ylpiperidin-1-yl)heptan-1-one;hydrochloride
CID 119806012
4-amino-1-[4-(2-methylpropoxy)piperidin-1-yl]pentan-1-one;hydrochloride
CID 120561009
5-oxo-5-(4-pyrrolidin-1-ylpiperidin-1-yl)pentanoic acid
CID 54916584
4-amino-1-(4-ethenylpiperidin-1-yl)pentan-1-one
CID 120562621
5-amino-1-(1,4-diazepan-1-yl)hexan-1-one
CID 82848388
5-amino-1-(8-azaspiro[4.5]decan-8-yl)hexan-1-one
CID 82852237
1-(4-aminopentanoyl)piperidine-3,4-dicarboxylic acid
CID 112568092

Frequently Asked Questions

What is the IUPAC name of 8-amino-1-[4-(1-azacyclohept-4-yn-1-yl)piperidin-1-yl]nonan-1-one?
The IUPAC name of 8-amino-1-[4-(1-azacyclohept-4-yn-1-yl)piperidin-1-yl]nonan-1-one (CID 167071443) is 8-amino-1-[4-(1-azacyclohept-4-yn-1-yl)piperidin-1-yl]nonan-1-one.
What is the SMILES notation for 8-amino-1-[4-(1-azacyclohept-4-yn-1-yl)piperidin-1-yl]nonan-1-one?
The canonical SMILES for 8-amino-1-[4-(1-azacyclohept-4-yn-1-yl)piperidin-1-yl]nonan-1-one is CC(N)CCCCCCC(=O)N1CCC(N2CCC#CCC2)CC1.
What is the InChIKey of 8-amino-1-[4-(1-azacyclohept-4-yn-1-yl)piperidin-1-yl]nonan-1-one?
The InChIKey is JKTKHKRLTIAECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O/c1-18(21)10-6-2-3-7-11-20(24)23-16-12-19(13-17-23)22-14-8-4-5-9-15-22/h18-19H,2-3,6-17,21H2,1H3.
What are the key properties of 8-amino-1-[4-(1-azacyclohept-4-yn-1-yl)piperidin-1-yl]nonan-1-one?
8-amino-1-[4-(1-azacyclohept-4-yn-1-yl)piperidin-1-yl]nonan-1-one has a molecular weight of 333.52 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1-[4-(1-azacyclohept-4-yn-1-yl)piperidin-1-yl]nonan-1-one is sourced from PubChem (CID 167071443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).