9-[2-(cyclohexen-1-yl)acetyl]-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C24H39N3O2 — CID 155879510

IUPAC9-[2-(cyclohexen-1-yl)acetyl]-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCC(C)CN1CC2(CCN(C(=O)CC3=CCCCC3)CC2)C2(CCN(C)C2=O)C1
InChIInChI=1S/C24H39N3O2/c1-19(2)16-26-17-23(24(18-26)11-12-25(3)22(24)29)9-13-27(14-10-23)21(28)15-20-7-5-4-6-8-20/h7,19H,4-6,8-18H2,1-3H3
InChIKeyCWPUYLXKDOBHMK-UHFFFAOYSA-N
MW401.60 g/mol
LogP3.31
Rot. Bonds4

About 9-[2-(cyclohexen-1-yl)acetyl]-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

9-[2-(cyclohexen-1-yl)acetyl]-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 155879510) has the molecular formula C24H39N3O2 and a molecular weight of 401.60 g/mol. Its IUPAC name is 9-[2-(cyclohexen-1-yl)acetyl]-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name9-[2-(cyclohexen-1-yl)acetyl]-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID155879510
Molecular FormulaC24H39N3O2
Molecular Weight401.60 g/mol
Exact Mass401.30
IUPAC Name9-[2-(cyclohexen-1-yl)acetyl]-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCC(C)CN1CC2(CCN(C(=O)CC3=CCCCC3)CC2)C2(CCN(C)C2=O)C1
InChIInChI=1S/C24H39N3O2/c1-19(2)16-26-17-23(24(18-26)11-12-25(3)22(24)29)9-13-27(14-10-23)21(28)15-20-7-5-4-6-8-20/h7,19H,4-6,8-18H2,1-3H3
InChIKeyCWPUYLXKDOBHMK-UHFFFAOYSA-N
XLogP3.31
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-13-(2-methylpropyl)-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 155877552
3-methyl-13-(2-methylpropyl)-9-(2-thiophen-3-ylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131638352
(5R)-3-methyl-13-(2-methylpropyl)-9-(thiophene-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439736
9-(1,3-benzodioxole-5-carbonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079128
9-(benzenesulfonyl)-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155858007
N-(2-fluorophenyl)-3-methyl-13-(2-methylpropyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 134079135
2-(cyclohexen-1-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80707162
(5R)-3-methyl-13-(2-methylpropyl)-9-(quinoline-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439756
2-(cyclohexen-1-yl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727391
13-(2-methylpropyl)-9-(2-phenylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134077098
2-(cyclohexen-1-yl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406333
1-[2-(cyclohexen-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258940

Frequently Asked Questions

What is the IUPAC name of 9-[2-(cyclohexen-1-yl)acetyl]-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of 9-[2-(cyclohexen-1-yl)acetyl]-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 155879510) is 9-[2-(cyclohexen-1-yl)acetyl]-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for 9-[2-(cyclohexen-1-yl)acetyl]-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for 9-[2-(cyclohexen-1-yl)acetyl]-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CC(C)CN1CC2(CCN(C(=O)CC3=CCCCC3)CC2)C2(CCN(C)C2=O)C1.
What is the InChIKey of 9-[2-(cyclohexen-1-yl)acetyl]-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is CWPUYLXKDOBHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O2/c1-19(2)16-26-17-23(24(18-26)11-12-25(3)22(24)29)9-13-27(14-10-23)21(28)15-20-7-5-4-6-8-20/h7,19H,4-6,8-18H2,1-3H3.
What are the key properties of 9-[2-(cyclohexen-1-yl)acetyl]-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
9-[2-(cyclohexen-1-yl)acetyl]-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 401.60 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(cyclohexen-1-yl)acetyl]-3-methyl-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 155879510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).