7-amino-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)heptan-1-one

C17H30N2O — CID 119747090

IUPAC7-amino-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)heptan-1-one
SMILESNCCCCCCC(=O)N1CC2CC3CC(C2)CC1C3
InChIInChI=1S/C17H30N2O/c18-6-4-2-1-3-5-17(20)19-12-15-8-13-7-14(9-15)11-16(19)10-13/h13-16H,1-12,18H2
InChIKeyOWUDDAIUDTXBGO-UHFFFAOYSA-N
MW278.44 g/mol
LogP2.93
Rot. Bonds6

About 7-amino-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)heptan-1-one

7-amino-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)heptan-1-one (PubChem CID 119747090) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 7-amino-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)heptan-1-one.

Molecular Properties

Compound Name7-amino-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)heptan-1-one
PubChem CID119747090
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name7-amino-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)heptan-1-one
SMILESNCCCCCCC(=O)N1CC2CC3CC(C2)CC1C3
InChIInChI=1S/C17H30N2O/c18-6-4-2-1-3-5-17(20)19-12-15-8-13-7-14(9-15)11-16(19)10-13/h13-16H,1-12,18H2
InChIKeyOWUDDAIUDTXBGO-UHFFFAOYSA-N
XLogP2.93
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Azatricyclo[4.3.1.13,8]undecan-5-one
CID 286647
4-AZATRICYCLO(4.3.1.1(sup 3,8))UNDECAN-5-ONE
CID 31434
rel-(1S,5S)-3-[(trans-4-ethylcyclohexyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane hydrochloride
CID 122564653
4-Methyl-4-azatricyclo[4.3.1.1~3,8~]undecan-5-one
CID 13394850
4-Azatricyclo[4.3.1.13,8]undecan-5-one, 98%
CID 702998
4-Propargyl-4-azatricyclo[4.3.1.13,8]undecan-5-one
CID 13560319
(1R,8S)-4-methyl-4-azatricyclo[4.3.1.13,8]undecan-5-one
CID 58679845
4-(2-Methylpropyl)-4-azatricyclo[4.3.1.13,8]undecan-5-one
CID 59121919
4-(2-Ethylbutyl)-4-azatricyclo[4.3.1.1 3,8]undecan-5-one
CID 59121924
4-Cyclopentyl-4-azatricyclo[4.3.1.13,8]undecan-5-one
CID 59121953
1-Amino-4-azatricyclo[4.3.1.13,8]undecan-5-one hydrochloride
CID 71007869
1-Amino-4-azatricyclo[4.3.1.13,8]undecan-5-one
CID 71007870

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)heptan-1-one?
The IUPAC name of 7-amino-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)heptan-1-one (CID 119747090) is 7-amino-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)heptan-1-one.
What is the SMILES notation for 7-amino-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)heptan-1-one?
The canonical SMILES for 7-amino-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)heptan-1-one is NCCCCCCC(=O)N1CC2CC3CC(C2)CC1C3.
What is the InChIKey of 7-amino-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)heptan-1-one?
The InChIKey is OWUDDAIUDTXBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c18-6-4-2-1-3-5-17(20)19-12-15-8-13-7-14(9-15)11-16(19)10-13/h13-16H,1-12,18H2.
What are the key properties of 7-amino-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)heptan-1-one?
7-amino-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)heptan-1-one has a molecular weight of 278.44 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)heptan-1-one is sourced from PubChem (CID 119747090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).