(1R,8S,9S)-8-benzyl-11-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H26N4O2 — CID 163313163

IUPAC(1R,8S,9S)-8-benzyl-11-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1cc(C2CC2)[nH]n1)N1C[C@H]2C[C@@H](C1)[C@H](Cc1ccccc1)n1c2cccc1=O
InChIInChI=1S/C25H26N4O2/c30-24-8-4-7-22-18-12-19(23(29(22)24)11-16-5-2-1-3-6-16)15-28(14-18)25(31)21-13-20(26-27-21)17-9-10-17/h1-8,13,17-19,23H,9-12,14-15H2,(H,26,27)/t18-,19+,23+/m1/s1
InChIKeySKTHAAGHNBETQI-MSYCTHLASA-N
MW414.51 g/mol
LogP3.49
Rot. Bonds4

About (1R,8S,9S)-8-benzyl-11-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,8S,9S)-8-benzyl-11-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163313163) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (1R,8S,9S)-8-benzyl-11-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,8S,9S)-8-benzyl-11-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID163313163
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name(1R,8S,9S)-8-benzyl-11-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1cc(C2CC2)[nH]n1)N1C[C@H]2C[C@@H](C1)[C@H](Cc1ccccc1)n1c2cccc1=O
InChIInChI=1S/C25H26N4O2/c30-24-8-4-7-22-18-12-19(23(29(22)24)11-16-5-2-1-3-6-16)15-28(14-18)25(31)21-13-20(26-27-21)17-9-10-17/h1-8,13,17-19,23H,9-12,14-15H2,(H,26,27)/t18-,19+,23+/m1/s1
InChIKeySKTHAAGHNBETQI-MSYCTHLASA-N
XLogP3.49
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,8S,9S)-8-benzyl-11-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S)-8-benzyl-11-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,8S,9S)-8-benzyl-11-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163313163) is (1R,8S,9S)-8-benzyl-11-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,8S,9S)-8-benzyl-11-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,8S,9S)-8-benzyl-11-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1cc(C2CC2)[nH]n1)N1C[C@H]2C[C@@H](C1)[C@H](Cc1ccccc1)n1c2cccc1=O.
What is the InChIKey of (1R,8S,9S)-8-benzyl-11-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is SKTHAAGHNBETQI-MSYCTHLASA-N. The full InChI is InChI=1S/C25H26N4O2/c30-24-8-4-7-22-18-12-19(23(29(22)24)11-16-5-2-1-3-6-16)15-28(14-18)25(31)21-13-20(26-27-21)17-9-10-17/h1-8,13,17-19,23H,9-12,14-15H2,(H,26,27)/t18-,19+,23+/m1/s1.
What are the key properties of (1R,8S,9S)-8-benzyl-11-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,8S,9S)-8-benzyl-11-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 414.51 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S)-8-benzyl-11-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163313163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).