2-butyl-9-(cyclohexanecarbonyl)-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one

C21H35N3O2 — CID 170411898

IUPAC2-butyl-9-(cyclohexanecarbonyl)-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one
SMILESCCCCC1=NC2(CCCN(C(=O)C3CCCCC3)C2)C(=O)N1C(C)C
InChIInChI=1S/C21H35N3O2/c1-4-5-12-18-22-21(20(26)24(18)16(2)3)13-9-14-23(15-21)19(25)17-10-7-6-8-11-17/h16-17H,4-15H2,1-3H3
InChIKeyBCSDITZFSYUUOC-UHFFFAOYSA-N
MW361.53 g/mol
LogP3.77
Rot. Bonds5

About 2-butyl-9-(cyclohexanecarbonyl)-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one

2-butyl-9-(cyclohexanecarbonyl)-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 170411898) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 2-butyl-9-(cyclohexanecarbonyl)-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-butyl-9-(cyclohexanecarbonyl)-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one
PubChem CID170411898
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name2-butyl-9-(cyclohexanecarbonyl)-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one
SMILESCCCCC1=NC2(CCCN(C(=O)C3CCCCC3)C2)C(=O)N1C(C)C
InChIInChI=1S/C21H35N3O2/c1-4-5-12-18-22-21(20(26)24(18)16(2)3)13-9-14-23(15-21)19(25)17-10-7-6-8-11-17/h16-17H,4-15H2,1-3H3
InChIKeyBCSDITZFSYUUOC-UHFFFAOYSA-N
XLogP3.77
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-9-(cyclohexanecarbonyl)-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-butyl-9-(cyclohexanecarbonyl)-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one (CID 170411898) is 2-butyl-9-(cyclohexanecarbonyl)-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-butyl-9-(cyclohexanecarbonyl)-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-butyl-9-(cyclohexanecarbonyl)-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one is CCCCC1=NC2(CCCN(C(=O)C3CCCCC3)C2)C(=O)N1C(C)C.
What is the InChIKey of 2-butyl-9-(cyclohexanecarbonyl)-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is BCSDITZFSYUUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-4-5-12-18-22-21(20(26)24(18)16(2)3)13-9-14-23(15-21)19(25)17-10-7-6-8-11-17/h16-17H,4-15H2,1-3H3.
What are the key properties of 2-butyl-9-(cyclohexanecarbonyl)-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one?
2-butyl-9-(cyclohexanecarbonyl)-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 361.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-9-(cyclohexanecarbonyl)-3-propan-2-yl-1,3,9-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 170411898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).