(5S)-6-methyl-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione

C29H35N3O3 — CID 23259694

IUPAC(5S)-6-methyl-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
SMILESCC1=CCn2c(=O)n(-c3ccccc3)c(=O)n2[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C29H35N3O3/c1-20-15-16-24(29(3,4)22-11-7-5-8-12-22)25(19-20)35-26-21(2)17-18-30-27(33)31(28(34)32(26)30)23-13-9-6-10-14-23/h5-14,17,20,24-26H,15-16,18-19H2,1-4H3/t20-,24-,25-,26+/m1/s1
InChIKeyOTCCRNYWPRGDQP-FSAHKVHBSA-N
MW473.62 g/mol
LogP5.06
Rot. Bonds5

About (5S)-6-methyl-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione

(5S)-6-methyl-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione (PubChem CID 23259694) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is (5S)-6-methyl-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione.

Molecular Properties

Compound Name(5S)-6-methyl-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
PubChem CID23259694
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name(5S)-6-methyl-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
SMILESCC1=CCn2c(=O)n(-c3ccccc3)c(=O)n2[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C29H35N3O3/c1-20-15-16-24(29(3,4)22-11-7-5-8-12-22)25(19-20)35-26-21(2)17-18-30-27(33)31(28(34)32(26)30)23-13-9-6-10-14-23/h5-14,17,20,24-26H,15-16,18-19H2,1-4H3/t20-,24-,25-,26+/m1/s1
InChIKeyOTCCRNYWPRGDQP-FSAHKVHBSA-N
XLogP5.06
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (5S)-6-methyl-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The IUPAC name of (5S)-6-methyl-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione (CID 23259694) is (5S)-6-methyl-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione.
What is the SMILES notation for (5S)-6-methyl-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The canonical SMILES for (5S)-6-methyl-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione is CC1=CCn2c(=O)n(-c3ccccc3)c(=O)n2[C@H]1O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1.
What is the InChIKey of (5S)-6-methyl-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
The InChIKey is OTCCRNYWPRGDQP-FSAHKVHBSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-20-15-16-24(29(3,4)22-11-7-5-8-12-22)25(19-20)35-26-21(2)17-18-30-27(33)31(28(34)32(26)30)23-13-9-6-10-14-23/h5-14,17,20,24-26H,15-16,18-19H2,1-4H3/t20-,24-,25-,26+/m1/s1.
What are the key properties of (5S)-6-methyl-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione?
(5S)-6-methyl-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione has a molecular weight of 473.62 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-methyl-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione is sourced from PubChem (CID 23259694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).