(4-methoxy-2,8-dimethyl-9-phenyl-6,8-diazatricyclo[5.3.0.01,3]deca-4,6,9-trien-10-yl)-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone

C31H35N3O3 — CID 166104980

IUPAC(4-methoxy-2,8-dimethyl-9-phenyl-6,8-diazatricyclo[5.3.0.01,3]deca-4,6,9-trien-10-yl)-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
SMILESCOC1=CN=C2N(C)C(c3ccccc3)=C(C(=O)N3CCCC(COc4ccccc4C)C3)C23C(C)C13
InChIInChI=1S/C31H35N3O3/c1-20-11-8-9-15-24(20)37-19-22-12-10-16-34(18-22)29(35)27-28(23-13-6-5-7-14-23)33(3)30-31(27)21(2)26(31)25(36-4)17-32-30/h5-9,11,13-15,17,21-22,26H,10,12,16,18-19H2,1-4H3
InChIKeyFSCLKOHOUPETAV-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.12
Rot. Bonds6

About (4-methoxy-2,8-dimethyl-9-phenyl-6,8-diazatricyclo[5.3.0.01,3]deca-4,6,9-trien-10-yl)-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone

(4-methoxy-2,8-dimethyl-9-phenyl-6,8-diazatricyclo[5.3.0.01,3]deca-4,6,9-trien-10-yl)-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone (PubChem CID 166104980) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is (4-methoxy-2,8-dimethyl-9-phenyl-6,8-diazatricyclo[5.3.0.01,3]deca-4,6,9-trien-10-yl)-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methoxy-2,8-dimethyl-9-phenyl-6,8-diazatricyclo[5.3.0.01,3]deca-4,6,9-trien-10-yl)-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
PubChem CID166104980
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name(4-methoxy-2,8-dimethyl-9-phenyl-6,8-diazatricyclo[5.3.0.01,3]deca-4,6,9-trien-10-yl)-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
SMILESCOC1=CN=C2N(C)C(c3ccccc3)=C(C(=O)N3CCCC(COc4ccccc4C)C3)C23C(C)C13
InChIInChI=1S/C31H35N3O3/c1-20-11-8-9-15-24(20)37-19-22-12-10-16-34(18-22)29(35)27-28(23-13-6-5-7-14-23)33(3)30-31(27)21(2)26(31)25(36-4)17-32-30/h5-9,11,13-15,17,21-22,26H,10,12,16,18-19H2,1-4H3
InChIKeyFSCLKOHOUPETAV-UHFFFAOYSA-N
XLogP5.12
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-methoxy-2,8-dimethyl-9-phenyl-6,8-diazatricyclo[5.3.0.01,3]deca-4,6,9-trien-10-yl)-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-(3-methyl-2-phenylimidazo[4,5-b]pyrazin-5-yl)methanone
CID 166104821
2-chloro-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]ethanone
CID 162679482
2,2-dimethyl-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 110638458
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 124809448
[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 51586958
[2-[(2-methylimidazol-1-yl)methyl]phenyl]-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 46972019
[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone
CID 51586936
[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]methanone
CID 46972140
[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 25373858
3-[(2-methylphenoxy)methyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
CID 46991912
[3-[(2-methylphenoxy)methyl]piperidin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanone;hydrochloride
CID 154889232
[(3R)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[(3R)-1-(2-pyridin-2-ylethyl)piperidin-3-yl]methanone
CID 92562113

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2,8-dimethyl-9-phenyl-6,8-diazatricyclo[5.3.0.01,3]deca-4,6,9-trien-10-yl)-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone?
The IUPAC name of (4-methoxy-2,8-dimethyl-9-phenyl-6,8-diazatricyclo[5.3.0.01,3]deca-4,6,9-trien-10-yl)-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone (CID 166104980) is (4-methoxy-2,8-dimethyl-9-phenyl-6,8-diazatricyclo[5.3.0.01,3]deca-4,6,9-trien-10-yl)-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-methoxy-2,8-dimethyl-9-phenyl-6,8-diazatricyclo[5.3.0.01,3]deca-4,6,9-trien-10-yl)-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone?
The canonical SMILES for (4-methoxy-2,8-dimethyl-9-phenyl-6,8-diazatricyclo[5.3.0.01,3]deca-4,6,9-trien-10-yl)-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone is COC1=CN=C2N(C)C(c3ccccc3)=C(C(=O)N3CCCC(COc4ccccc4C)C3)C23C(C)C13.
What is the InChIKey of (4-methoxy-2,8-dimethyl-9-phenyl-6,8-diazatricyclo[5.3.0.01,3]deca-4,6,9-trien-10-yl)-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone?
The InChIKey is FSCLKOHOUPETAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-20-11-8-9-15-24(20)37-19-22-12-10-16-34(18-22)29(35)27-28(23-13-6-5-7-14-23)33(3)30-31(27)21(2)26(31)25(36-4)17-32-30/h5-9,11,13-15,17,21-22,26H,10,12,16,18-19H2,1-4H3.
What are the key properties of (4-methoxy-2,8-dimethyl-9-phenyl-6,8-diazatricyclo[5.3.0.01,3]deca-4,6,9-trien-10-yl)-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone?
(4-methoxy-2,8-dimethyl-9-phenyl-6,8-diazatricyclo[5.3.0.01,3]deca-4,6,9-trien-10-yl)-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone has a molecular weight of 497.64 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2,8-dimethyl-9-phenyl-6,8-diazatricyclo[5.3.0.01,3]deca-4,6,9-trien-10-yl)-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 166104980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).