9-methyl-10-[3-(piperidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

C23H25N3O3 — CID 20851792

IUPAC9-methyl-10-[3-(piperidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCC12CC(NC(=O)N1c1cccc(C(=O)N3CCCCC3)c1)c1ccccc1O2
InChIInChI=1S/C23H25N3O3/c1-23-15-19(18-10-3-4-11-20(18)29-23)24-22(28)26(23)17-9-7-8-16(14-17)21(27)25-12-5-2-6-13-25/h3-4,7-11,14,19H,2,5-6,12-13,15H2,1H3,(H,24,28)
InChIKeyNRQQLPNVSHCTCQ-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.08
Rot. Bonds2

About 9-methyl-10-[3-(piperidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

9-methyl-10-[3-(piperidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (PubChem CID 20851792) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 9-methyl-10-[3-(piperidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

Molecular Properties

Compound Name9-methyl-10-[3-(piperidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
PubChem CID20851792
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name9-methyl-10-[3-(piperidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCC12CC(NC(=O)N1c1cccc(C(=O)N3CCCCC3)c1)c1ccccc1O2
InChIInChI=1S/C23H25N3O3/c1-23-15-19(18-10-3-4-11-20(18)29-23)24-22(28)26(23)17-9-7-8-16(14-17)21(27)25-12-5-2-6-13-25/h3-4,7-11,14,19H,2,5-6,12-13,15H2,1H3,(H,24,28)
InChIKeyNRQQLPNVSHCTCQ-UHFFFAOYSA-N
XLogP4.08
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-10-[3-(piperidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The IUPAC name of 9-methyl-10-[3-(piperidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 20851792) is 9-methyl-10-[3-(piperidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.
What is the SMILES notation for 9-methyl-10-[3-(piperidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The canonical SMILES for 9-methyl-10-[3-(piperidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is CC12CC(NC(=O)N1c1cccc(C(=O)N3CCCCC3)c1)c1ccccc1O2.
What is the InChIKey of 9-methyl-10-[3-(piperidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The InChIKey is NRQQLPNVSHCTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-23-15-19(18-10-3-4-11-20(18)29-23)24-22(28)26(23)17-9-7-8-16(14-17)21(27)25-12-5-2-6-13-25/h3-4,7-11,14,19H,2,5-6,12-13,15H2,1H3,(H,24,28).
What are the key properties of 9-methyl-10-[3-(piperidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
9-methyl-10-[3-(piperidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one has a molecular weight of 391.47 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-10-[3-(piperidine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is sourced from PubChem (CID 20851792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).