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

C28H28N4O3 — CID 3237842

IUPAC9-methyl-10-[3-(4-phenylpiperazine-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)N3CCN(c4ccccc4)CC3)c1)c1ccccc1O2
InChIInChI=1S/C28H28N4O3/c1-28-19-24(23-12-5-6-13-25(23)35-28)29-27(34)32(28)22-11-7-8-20(18-22)26(33)31-16-14-30(15-17-31)21-9-3-2-4-10-21/h2-13,18,24H,14-17,19H2,1H3,(H,29,34)
InChIKeyNICKNBVVZDCGBA-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.42
Rot. Bonds3

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

9-methyl-10-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (PubChem CID 3237842) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 9-methyl-10-[3-(4-phenylpiperazine-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-(4-phenylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
PubChem CID3237842
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name9-methyl-10-[3-(4-phenylpiperazine-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)N3CCN(c4ccccc4)CC3)c1)c1ccccc1O2
InChIInChI=1S/C28H28N4O3/c1-28-19-24(23-12-5-6-13-25(23)35-28)29-27(34)32(28)22-11-7-8-20(18-22)26(33)31-16-14-30(15-17-31)21-9-3-2-4-10-21/h2-13,18,24H,14-17,19H2,1H3,(H,29,34)
InChIKeyNICKNBVVZDCGBA-UHFFFAOYSA-N
XLogP4.42
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-10-[3-(4-phenylpiperazine-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-(4-phenylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 3237842) is 9-methyl-10-[3-(4-phenylpiperazine-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-(4-phenylpiperazine-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-(4-phenylpiperazine-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)N3CCN(c4ccccc4)CC3)c1)c1ccccc1O2.
What is the InChIKey of 9-methyl-10-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The InChIKey is NICKNBVVZDCGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-28-19-24(23-12-5-6-13-25(23)35-28)29-27(34)32(28)22-11-7-8-20(18-22)26(33)31-16-14-30(15-17-31)21-9-3-2-4-10-21/h2-13,18,24H,14-17,19H2,1H3,(H,29,34).
What are the key properties of 9-methyl-10-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
9-methyl-10-[3-(4-phenylpiperazine-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 468.56 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-10-[3-(4-phenylpiperazine-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 3237842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).