(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-(1-propylpyrazol-4-yl)methanone

C23H33N5O — CID 155993473

IUPAC(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-(1-propylpyrazol-4-yl)methanone
SMILESCCCn1cc(C(=O)N2Cc3cccc(C)c3NCCC3CCC(C2)N3C)cn1
InChIInChI=1S/C23H33N5O/c1-4-12-28-15-19(13-25-28)23(29)27-14-18-7-5-6-17(2)22(18)24-11-10-20-8-9-21(16-27)26(20)3/h5-7,13,15,20-21,24H,4,8-12,14,16H2,1-3H3
InChIKeyFVVQDURYBFOEQV-UHFFFAOYSA-N
MW395.55 g/mol
LogP3.52
Rot. Bonds3

About (9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-(1-propylpyrazol-4-yl)methanone

(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-(1-propylpyrazol-4-yl)methanone (PubChem CID 155993473) has the molecular formula C23H33N5O and a molecular weight of 395.55 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-propylpyrazol-4-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-propylpyrazol-4-yl)methanone
PubChem CID155993473
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Name(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-(1-propylpyrazol-4-yl)methanone
SMILESCCCn1cc(C(=O)N2Cc3cccc(C)c3NCCC3CCC(C2)N3C)cn1
InChIInChI=1S/C23H33N5O/c1-4-12-28-15-19(13-25-28)23(29)27-14-18-7-5-6-17(2)22(18)24-11-10-20-8-9-21(16-27)26(20)3/h5-7,13,15,20-21,24H,4,8-12,14,16H2,1-3H3
InChIKeyFVVQDURYBFOEQV-UHFFFAOYSA-N
XLogP3.52
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.52
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-propylpyrazol-4-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-propylpyrazol-4-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-propylpyrazol-4-yl)methanone (CID 155993473) is (9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-(1-propylpyrazol-4-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-propylpyrazol-4-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-propylpyrazol-4-yl)methanone is CCCn1cc(C(=O)N2Cc3cccc(C)c3NCCC3CCC(C2)N3C)cn1.
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-propylpyrazol-4-yl)methanone?
The InChIKey is FVVQDURYBFOEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c1-4-12-28-15-19(13-25-28)23(29)27-14-18-7-5-6-17(2)22(18)24-11-10-20-8-9-21(16-27)26(20)3/h5-7,13,15,20-21,24H,4,8-12,14,16H2,1-3H3.
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-propylpyrazol-4-yl)methanone?
(9,17-dimethyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl)-(1-propylpyrazol-4-yl)methanone has a molecular weight of 395.55 g/mol, XLogP of 3.52, 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-propylpyrazol-4-yl)methanone is sourced from PubChem (CID 155993473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).