(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C24H32N4O2 — CID 42392152

About (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 42392152) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

• Compound Name: (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
• PubChem CID: 42392152
• Molecular Formula: C24H32N4O2
• Molecular Weight: 408.55 g/mol
• Exact Mass: 408.25
• IUPAC Name: (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
• SMILES: CCCn1ncc([C@@H]2C[C@H]3CN(Cc4cccc(OC)c4)C(=O)[C@]34CCCN24)c1C
• InChI: InChI=1S/C24H32N4O2/c1-4-10-28-17(2)21(14-25-28)22-13-19-16-26(15-18-7-5-8-20(12-18)30-3)23(29)24(19)9-6-11-27(22)24/h5,7-8,12,14,19,22H,4,6,9-11,13,15-16H2,1-3H3/t19-,22-,24-/m0/s1
• InChIKey: XWZXRTMZEXXLRK-APTRMMRNSA-N
• XLogP: 3.55
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?

The IUPAC name of (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 42392152) is (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

What is the SMILES notation for (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?

The canonical SMILES for (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is CCCn1ncc([C@@H]2C[C@H]3CN(Cc4cccc(OC)c4)C(=O)[C@]34CCCN24)c1C.

What is the InChIKey of (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?

The InChIKey is XWZXRTMZEXXLRK-APTRMMRNSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-4-10-28-17(2)21(14-25-28)22-13-19-16-26(15-18-7-5-8-20(12-18)30-3)23(29)24(19)9-6-11-27(22)24/h5,7-8,12,14,19,22H,4,6,9-11,13,15-16H2,1-3H3/t19-,22-,24-/m0/s1.

What are the key properties of (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?

(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 408.55 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 42392152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).