(1R,9S)-6-ethoxy-9-methyl-10-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C30H32N4O4 — CID 98202271

IUPAC(1R,9S)-6-ethoxy-9-methyl-10-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCCOc1cccc2c1O[C@@]1(C)C[C@H]2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C30H32N4O4/c1-3-37-26-14-8-13-24-25-20-30(2,38-27(24)26)34(29(36)31-25)23-12-7-9-21(19-23)28(35)33-17-15-32(16-18-33)22-10-5-4-6-11-22/h4-14,19,25H,3,15-18,20H2,1-2H3,(H,31,36)/t25-,30+/m1/s1
InChIKeyDEGYLDSPUMTNCL-RNAHPLFWSA-N
MW512.61 g/mol
LogP4.82
Rot. Bonds5

About (1R,9S)-6-ethoxy-9-methyl-10-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

(1R,9S)-6-ethoxy-9-methyl-10-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 98202271) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is (1R,9S)-6-ethoxy-9-methyl-10-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name(1R,9S)-6-ethoxy-9-methyl-10-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID98202271
Molecular FormulaC30H32N4O4
Molecular Weight512.61 g/mol
Exact Mass512.24
IUPAC Name(1R,9S)-6-ethoxy-9-methyl-10-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCCOc1cccc2c1O[C@@]1(C)C[C@H]2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C30H32N4O4/c1-3-37-26-14-8-13-24-25-20-30(2,38-27(24)26)34(29(36)31-25)23-12-7-9-21(19-23)28(35)33-17-15-32(16-18-33)22-10-5-4-6-11-22/h4-14,19,25H,3,15-18,20H2,1-2H3,(H,31,36)/t25-,30+/m1/s1
InChIKeyDEGYLDSPUMTNCL-RNAHPLFWSA-N
XLogP4.82
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9S)-6-ethoxy-9-methyl-10-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 20851820
3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylbenzamide
CID 134691243
3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 134691283
(1R,9S)-10-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98207755
10-[3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 20851798
(1R,9R)-10-(3,4-dimethoxyphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 11900872
3-[(1S,9R)-9-methyl-11-oxo-6-phenylmethoxy-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-(2-phenylethyl)benzamide
CID 156554956
N-benzyl-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide
CID 20851812
ethyl 4-[3-[(1S,9R)-4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperazine-1-carboxylate
CID 98202103
(1R,9R)-4,9-dimethyl-10-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 92505905
3-[6-(cyclohexylmethoxy)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[2-(4-methylphenyl)ethyl]benzamide
CID 156534449
N-(3-ethylphenyl)-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide
CID 46507602

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-6-ethoxy-9-methyl-10-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of (1R,9S)-6-ethoxy-9-methyl-10-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 98202271) is (1R,9S)-6-ethoxy-9-methyl-10-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for (1R,9S)-6-ethoxy-9-methyl-10-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for (1R,9S)-6-ethoxy-9-methyl-10-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is CCOc1cccc2c1O[C@@]1(C)C[C@H]2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of (1R,9S)-6-ethoxy-9-methyl-10-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is DEGYLDSPUMTNCL-RNAHPLFWSA-N. The full InChI is InChI=1S/C30H32N4O4/c1-3-37-26-14-8-13-24-25-20-30(2,38-27(24)26)34(29(36)31-25)23-12-7-9-21(19-23)28(35)33-17-15-32(16-18-33)22-10-5-4-6-11-22/h4-14,19,25H,3,15-18,20H2,1-2H3,(H,31,36)/t25-,30+/m1/s1.
What are the key properties of (1R,9S)-6-ethoxy-9-methyl-10-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
(1R,9S)-6-ethoxy-9-methyl-10-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 512.61 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-6-ethoxy-9-methyl-10-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 98202271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).