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

C24H32N4O2 — CID 25312026

IUPAC(1S,5S,7S)-3-[(2-methoxyphenyl)methyl]-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCCCn1ncc([C@@H]2C[C@H]3CN(Cc4ccccc4OC)C(=O)[C@]34CCCN24)c1C
InChIInChI=1S/C24H32N4O2/c1-4-11-28-17(2)20(14-25-28)21-13-19-16-26(15-18-8-5-6-9-22(18)30-3)23(29)24(19)10-7-12-27(21)24/h5-6,8-9,14,19,21H,4,7,10-13,15-16H2,1-3H3/t19-,21-,24-/m0/s1
InChIKeySOLZNKMPDVLXLG-PTLVVNQVSA-N
MW408.55 g/mol
LogP3.55
Rot. Bonds6

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

(1S,5S,7S)-3-[(2-methoxyphenyl)methyl]-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 25312026) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is (1S,5S,7S)-3-[(2-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-[(2-methoxyphenyl)methyl]-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID25312026
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name(1S,5S,7S)-3-[(2-methoxyphenyl)methyl]-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCCCn1ncc([C@@H]2C[C@H]3CN(Cc4ccccc4OC)C(=O)[C@]34CCCN24)c1C
InChIInChI=1S/C24H32N4O2/c1-4-11-28-17(2)20(14-25-28)21-13-19-16-26(15-18-8-5-6-9-22(18)30-3)23(29)24(19)10-7-12-27(21)24/h5-6,8-9,14,19,21H,4,7,10-13,15-16H2,1-3H3/t19-,21-,24-/m0/s1
InChIKeySOLZNKMPDVLXLG-PTLVVNQVSA-N
XLogP3.55
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-[(2-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-[(2-methoxyphenyl)methyl]-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 25312026) is (1S,5S,7S)-3-[(2-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-[(2-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-[(2-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(Cc4ccccc4OC)C(=O)[C@]34CCCN24)c1C.
What is the InChIKey of (1S,5S,7S)-3-[(2-methoxyphenyl)methyl]-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is SOLZNKMPDVLXLG-PTLVVNQVSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-4-11-28-17(2)20(14-25-28)21-13-19-16-26(15-18-8-5-6-9-22(18)30-3)23(29)24(19)10-7-12-27(21)24/h5-6,8-9,14,19,21H,4,7,10-13,15-16H2,1-3H3/t19-,21-,24-/m0/s1.
What are the key properties of (1S,5S,7S)-3-[(2-methoxyphenyl)methyl]-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-3-[(2-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-[(2-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 25312026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).