(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone

C25H37N5O — CID 110071860

IUPAC(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
SMILESCc1cccc2c1NCCC1CCC(CN(C(=O)c3cc(CC(C)C)nn3C)C2)N1C
InChIInChI=1S/C25H37N5O/c1-17(2)13-20-14-23(29(5)27-20)25(31)30-15-19-8-6-7-18(3)24(19)26-12-11-21-9-10-22(16-30)28(21)4/h6-8,14,17,21-22,26H,9-13,15-16H2,1-5H3
InChIKeyPHGDTTYKLQHIEY-UHFFFAOYSA-N
MW423.61 g/mol
LogP3.85
Rot. Bonds3

About (9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone

(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone (PubChem CID 110071860) has the molecular formula C25H37N5O and a molecular weight of 423.61 g/mol. Its IUPAC name is (9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
PubChem CID110071860
Molecular FormulaC25H37N5O
Molecular Weight423.61 g/mol
Exact Mass423.30
IUPAC Name(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
SMILESCc1cccc2c1NCCC1CCC(CN(C(=O)c3cc(CC(C)C)nn3C)C2)N1C
InChIInChI=1S/C25H37N5O/c1-17(2)13-20-14-23(29(5)27-20)25(31)30-15-19-8-6-7-18(3)24(19)26-12-11-21-9-10-22(16-30)28(21)4/h6-8,14,17,21-22,26H,9-13,15-16H2,1-5H3
InChIKeyPHGDTTYKLQHIEY-UHFFFAOYSA-N
XLogP3.85
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.61
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone?
The IUPAC name of (9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone (CID 110071860) is (9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone.
What is the SMILES notation for (9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone?
The canonical SMILES for (9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone is Cc1cccc2c1NCCC1CCC(CN(C(=O)c3cc(CC(C)C)nn3C)C2)N1C.
What is the InChIKey of (9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone?
The InChIKey is PHGDTTYKLQHIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O/c1-17(2)13-20-14-23(29(5)27-20)25(31)30-15-19-8-6-7-18(3)24(19)26-12-11-21-9-10-22(16-30)28(21)4/h6-8,14,17,21-22,26H,9-13,15-16H2,1-5H3.
What are the key properties of (9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone?
(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone has a molecular weight of 423.61 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 110071860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).