(4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxyhexan-2-one

C28H39N3O2 — CID 147161004

IUPAC(4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxyhexan-2-one
SMILESCC(C)CC1CC(c2nnc([C@@H](CCO)CC(=O)Cc3cccc4c3CCC4)n2C2CC2)C1
InChIInChI=1S/C28H39N3O2/c1-18(2)13-19-14-23(15-19)28-30-29-27(31(28)24-9-10-24)22(11-12-32)17-25(33)16-21-7-3-5-20-6-4-8-26(20)21/h3,5,7,18-19,22-24,32H,4,6,8-17H2,1-2H3/t19?,22-,23?/m0/s1
InChIKeyBVVKMHRBMGPZLJ-UTCTYZAISA-N
MW449.64 g/mol
LogP5.31
Rot. Bonds11

About (4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxyhexan-2-one

(4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxyhexan-2-one (PubChem CID 147161004) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is (4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxyhexan-2-one.

Molecular Properties

Compound Name(4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxyhexan-2-one
PubChem CID147161004
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name(4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxyhexan-2-one
SMILESCC(C)CC1CC(c2nnc([C@@H](CCO)CC(=O)Cc3cccc4c3CCC4)n2C2CC2)C1
InChIInChI=1S/C28H39N3O2/c1-18(2)13-19-14-23(15-19)28-30-29-27(31(28)24-9-10-24)22(11-12-32)17-25(33)16-21-7-3-5-20-6-4-8-26(20)21/h3,5,7,18-19,22-24,32H,4,6,8-17H2,1-2H3/t19?,22-,23?/m0/s1
InChIKeyBVVKMHRBMGPZLJ-UTCTYZAISA-N
XLogP5.31
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxyhexan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxyhexan-2-one?
The IUPAC name of (4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxyhexan-2-one (CID 147161004) is (4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxyhexan-2-one.
What is the SMILES notation for (4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxyhexan-2-one?
The canonical SMILES for (4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxyhexan-2-one is CC(C)CC1CC(c2nnc([C@@H](CCO)CC(=O)Cc3cccc4c3CCC4)n2C2CC2)C1.
What is the InChIKey of (4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxyhexan-2-one?
The InChIKey is BVVKMHRBMGPZLJ-UTCTYZAISA-N. The full InChI is InChI=1S/C28H39N3O2/c1-18(2)13-19-14-23(15-19)28-30-29-27(31(28)24-9-10-24)22(11-12-32)17-25(33)16-21-7-3-5-20-6-4-8-26(20)21/h3,5,7,18-19,22-24,32H,4,6,8-17H2,1-2H3/t19?,22-,23?/m0/s1.
What are the key properties of (4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxyhexan-2-one?
(4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxyhexan-2-one has a molecular weight of 449.64 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-4-yl)-6-hydroxyhexan-2-one is sourced from PubChem (CID 147161004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).