(4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)hept-6-en-2-one

C27H39N3O — CID 160590161

IUPAC(4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)hept-6-en-2-one
SMILESC=CC[C@H](CC(=O)Cc1ccc(C)cc1C)c1nnc(CCCC(C)(C)C)n1C1CC1
InChIInChI=1S/C27H39N3O/c1-7-9-22(18-24(31)17-21-12-11-19(2)16-20(21)3)26-29-28-25(30(26)23-13-14-23)10-8-15-27(4,5)6/h7,11-12,16,22-23H,1,8-10,13-15,17-18H2,2-6H3/t22-/m1/s1
InChIKeyRCXGDWDSBZBSDM-JOCHJYFZSA-N
MW421.63 g/mol
LogP6.46
Rot. Bonds11

About (4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)hept-6-en-2-one

(4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)hept-6-en-2-one (PubChem CID 160590161) has the molecular formula C27H39N3O and a molecular weight of 421.63 g/mol. Its IUPAC name is (4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)hept-6-en-2-one.

Molecular Properties

Compound Name(4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)hept-6-en-2-one
PubChem CID160590161
Molecular FormulaC27H39N3O
Molecular Weight421.63 g/mol
Exact Mass421.31
IUPAC Name(4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)hept-6-en-2-one
SMILESC=CC[C@H](CC(=O)Cc1ccc(C)cc1C)c1nnc(CCCC(C)(C)C)n1C1CC1
InChIInChI=1S/C27H39N3O/c1-7-9-22(18-24(31)17-21-12-11-19(2)16-20(21)3)26-29-28-25(30(26)23-13-14-23)10-8-15-27(4,5)6/h7,11-12,16,22-23H,1,8-10,13-15,17-18H2,2-6H3/t22-/m1/s1
InChIKeyRCXGDWDSBZBSDM-JOCHJYFZSA-N
XLogP6.46
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)hept-6-en-2-one?
The IUPAC name of (4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)hept-6-en-2-one (CID 160590161) is (4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)hept-6-en-2-one.
What is the SMILES notation for (4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)hept-6-en-2-one?
The canonical SMILES for (4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)hept-6-en-2-one is C=CC[C@H](CC(=O)Cc1ccc(C)cc1C)c1nnc(CCCC(C)(C)C)n1C1CC1.
What is the InChIKey of (4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)hept-6-en-2-one?
The InChIKey is RCXGDWDSBZBSDM-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H39N3O/c1-7-9-22(18-24(31)17-21-12-11-19(2)16-20(21)3)26-29-28-25(30(26)23-13-14-23)10-8-15-27(4,5)6/h7,11-12,16,22-23H,1,8-10,13-15,17-18H2,2-6H3/t22-/m1/s1.
What are the key properties of (4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)hept-6-en-2-one?
(4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)hept-6-en-2-one has a molecular weight of 421.63 g/mol, XLogP of 6.46, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)hept-6-en-2-one is sourced from PubChem (CID 160590161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).