(2R,7R,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecan-5-one

C16H28N2O — CID 10515784

IUPAC(2R,7R,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecan-5-one
SMILESCCCCC[C@@H]1C[C@H]2CCCCN2[C@H]2CCC(=O)N12
InChIInChI=1S/C16H28N2O/c1-2-3-4-8-14-12-13-7-5-6-11-17(13)15-9-10-16(19)18(14)15/h13-15H,2-12H2,1H3/t13-,14-,15-/m1/s1
InChIKeyQOMPQKWTEMBHKD-RBSFLKMASA-N
MW264.41 g/mol
LogP3.14
Rot. Bonds4

About (2R,7R,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecan-5-one

(2R,7R,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecan-5-one (PubChem CID 10515784) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is (2R,7R,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecan-5-one.

Molecular Properties

Compound Name(2R,7R,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecan-5-one
PubChem CID10515784
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name(2R,7R,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecan-5-one
SMILESCCCCC[C@@H]1C[C@H]2CCCCN2[C@H]2CCC(=O)N12
InChIInChI=1S/C16H28N2O/c1-2-3-4-8-14-12-13-7-5-6-11-17(13)15-9-10-16(19)18(14)15/h13-15H,2-12H2,1H3/t13-,14-,15-/m1/s1
InChIKeyQOMPQKWTEMBHKD-RBSFLKMASA-N
XLogP3.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 67906511
(7R)-7-propyl-1,6-diazatricyclo[7.4.0.02,6]tridecane
CID 101138432
3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 579931
3-heptyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 10536398
1-ethyl-2-hexadecylpiperidine
CID 159279911
3-hexyl-1-methoxypiperidine-2,6-dione
CID 59172801
(5R,8aR)-5-[(E)-dec-2-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11277414
(2S)-1-cyclopentyl-2-propylpiperidine
CID 170635716
4-butyl-1-hydroxyazonan-2-one
CID 154939767
2-butyl-5-oxopyrrolidine-1-carboxamide
CID 69166364
(2S)-2-(2-oxo-5-pentylpyrrolidin-1-yl)butanamide
CID 11287921
2-nonylpiperidine-1-carboxylic acid
CID 69469776

Frequently Asked Questions

What is the IUPAC name of (2R,7R,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecan-5-one?
The IUPAC name of (2R,7R,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecan-5-one (CID 10515784) is (2R,7R,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecan-5-one.
What is the SMILES notation for (2R,7R,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecan-5-one?
The canonical SMILES for (2R,7R,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecan-5-one is CCCCC[C@@H]1C[C@H]2CCCCN2[C@H]2CCC(=O)N12.
What is the InChIKey of (2R,7R,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecan-5-one?
The InChIKey is QOMPQKWTEMBHKD-RBSFLKMASA-N. The full InChI is InChI=1S/C16H28N2O/c1-2-3-4-8-14-12-13-7-5-6-11-17(13)15-9-10-16(19)18(14)15/h13-15H,2-12H2,1H3/t13-,14-,15-/m1/s1.
What are the key properties of (2R,7R,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecan-5-one?
(2R,7R,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecan-5-one has a molecular weight of 264.41 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R,9R)-7-pentyl-1,6-diazatricyclo[7.4.0.02,6]tridecan-5-one is sourced from PubChem (CID 10515784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).