(3S,8R)-9-(1,5-dimethylpyrazole-3-carbonyl)-15-methyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one

C25H34N4O3 — CID 155994407

IUPAC(3S,8R)-9-(1,5-dimethylpyrazole-3-carbonyl)-15-methyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one
SMILESCc1cc(C(=O)N2CCCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)nn1C
InChIInChI=1S/C25H34N4O3/c1-18-17-20(26-28(18)3)25(31)29-16-10-4-9-15-27(2)24(30)19-11-5-7-13-22(19)32-23-14-8-6-12-21(23)29/h5,7,11,13,17,21,23H,4,6,8-10,12,14-16H2,1-3H3/t21-,23+/m1/s1
InChIKeyTZDYQUPNEQQYAI-GGAORHGYSA-N
MW438.57 g/mol
LogP3.82
Rot. Bonds1

About (3S,8R)-9-(1,5-dimethylpyrazole-3-carbonyl)-15-methyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one

(3S,8R)-9-(1,5-dimethylpyrazole-3-carbonyl)-15-methyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one (PubChem CID 155994407) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is (3S,8R)-9-(1,5-dimethylpyrazole-3-carbonyl)-15-methyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one.

Molecular Properties

Compound Name(3S,8R)-9-(1,5-dimethylpyrazole-3-carbonyl)-15-methyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one
PubChem CID155994407
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name(3S,8R)-9-(1,5-dimethylpyrazole-3-carbonyl)-15-methyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one
SMILESCc1cc(C(=O)N2CCCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)nn1C
InChIInChI=1S/C25H34N4O3/c1-18-17-20(26-28(18)3)25(31)29-16-10-4-9-15-27(2)24(30)19-11-5-7-13-22(19)32-23-14-8-6-12-21(23)29/h5,7,11,13,17,21,23H,4,6,8-10,12,14-16H2,1-3H3/t21-,23+/m1/s1
InChIKeyTZDYQUPNEQQYAI-GGAORHGYSA-N
XLogP3.82
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,8R)-9-(1,5-dimethylpyrazole-3-carbonyl)-15-methyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8R)-9-(1,5-dimethylpyrazole-3-carbonyl)-15-methyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one?
The IUPAC name of (3S,8R)-9-(1,5-dimethylpyrazole-3-carbonyl)-15-methyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one (CID 155994407) is (3S,8R)-9-(1,5-dimethylpyrazole-3-carbonyl)-15-methyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one.
What is the SMILES notation for (3S,8R)-9-(1,5-dimethylpyrazole-3-carbonyl)-15-methyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one?
The canonical SMILES for (3S,8R)-9-(1,5-dimethylpyrazole-3-carbonyl)-15-methyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one is Cc1cc(C(=O)N2CCCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)nn1C.
What is the InChIKey of (3S,8R)-9-(1,5-dimethylpyrazole-3-carbonyl)-15-methyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one?
The InChIKey is TZDYQUPNEQQYAI-GGAORHGYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-18-17-20(26-28(18)3)25(31)29-16-10-4-9-15-27(2)24(30)19-11-5-7-13-22(19)32-23-14-8-6-12-21(23)29/h5,7,11,13,17,21,23H,4,6,8-10,12,14-16H2,1-3H3/t21-,23+/m1/s1.
What are the key properties of (3S,8R)-9-(1,5-dimethylpyrazole-3-carbonyl)-15-methyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one?
(3S,8R)-9-(1,5-dimethylpyrazole-3-carbonyl)-15-methyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one has a molecular weight of 438.57 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-9-(1,5-dimethylpyrazole-3-carbonyl)-15-methyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one is sourced from PubChem (CID 155994407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).