(9R,10S)-4-methoxy-12-[(4-methoxyphenyl)methyl]-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

C25H30N2O3 — CID 144978583

IUPAC(9R,10S)-4-methoxy-12-[(4-methoxyphenyl)methyl]-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCOc1ccc(CN2C[C@H]3[C@H]4Cc5ccc(OC)cc5C3(CCN4C)CC2=O)cc1
InChIInChI=1S/C25H30N2O3/c1-26-11-10-25-14-24(28)27(15-17-4-7-19(29-2)8-5-17)16-22(25)23(26)12-18-6-9-20(30-3)13-21(18)25/h4-9,13,22-23H,10-12,14-16H2,1-3H3/t22-,23+,25?/m0/s1
InChIKeyXTICLPPQYYEZGM-YGHPRADISA-N
MW406.53 g/mol
LogP3.25
Rot. Bonds4

About (9R,10S)-4-methoxy-12-[(4-methoxyphenyl)methyl]-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

(9R,10S)-4-methoxy-12-[(4-methoxyphenyl)methyl]-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (PubChem CID 144978583) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is (9R,10S)-4-methoxy-12-[(4-methoxyphenyl)methyl]-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.

Molecular Properties

Compound Name(9R,10S)-4-methoxy-12-[(4-methoxyphenyl)methyl]-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
PubChem CID144978583
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name(9R,10S)-4-methoxy-12-[(4-methoxyphenyl)methyl]-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCOc1ccc(CN2C[C@H]3[C@H]4Cc5ccc(OC)cc5C3(CCN4C)CC2=O)cc1
InChIInChI=1S/C25H30N2O3/c1-26-11-10-25-14-24(28)27(15-17-4-7-19(29-2)8-5-17)16-22(25)23(26)12-18-6-9-20(30-3)13-21(18)25/h4-9,13,22-23H,10-12,14-16H2,1-3H3/t22-,23+,25?/m0/s1
InChIKeyXTICLPPQYYEZGM-YGHPRADISA-N
XLogP3.25
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (9R,10S)-4-methoxy-12-[(4-methoxyphenyl)methyl]-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-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

(1R,9R,10S)-4-methoxy-12,17-dimethyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 118583905
(9R,10R)-4-methoxy-17-methyl-12-oxa-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 163661563
(1S,9R,10R)-4-methoxy-12,13,17-trimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene
CID 98522553
1-[(1S,9R,10S)-4-methoxy-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]ethanone
CID 118583907
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559
(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 163369553
(1R,9R,10R,13S)-4-methoxy-13,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 22212557
(1S,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 14698185
(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbaldehyde
CID 13316688
4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 628652
(1S,10R,11R)-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid
CID 134450522

Frequently Asked Questions

What is the IUPAC name of (9R,10S)-4-methoxy-12-[(4-methoxyphenyl)methyl]-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The IUPAC name of (9R,10S)-4-methoxy-12-[(4-methoxyphenyl)methyl]-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (CID 144978583) is (9R,10S)-4-methoxy-12-[(4-methoxyphenyl)methyl]-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.
What is the SMILES notation for (9R,10S)-4-methoxy-12-[(4-methoxyphenyl)methyl]-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The canonical SMILES for (9R,10S)-4-methoxy-12-[(4-methoxyphenyl)methyl]-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is COc1ccc(CN2C[C@H]3[C@H]4Cc5ccc(OC)cc5C3(CCN4C)CC2=O)cc1.
What is the InChIKey of (9R,10S)-4-methoxy-12-[(4-methoxyphenyl)methyl]-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The InChIKey is XTICLPPQYYEZGM-YGHPRADISA-N. The full InChI is InChI=1S/C25H30N2O3/c1-26-11-10-25-14-24(28)27(15-17-4-7-19(29-2)8-5-17)16-22(25)23(26)12-18-6-9-20(30-3)13-21(18)25/h4-9,13,22-23H,10-12,14-16H2,1-3H3/t22-,23+,25?/m0/s1.
What are the key properties of (9R,10S)-4-methoxy-12-[(4-methoxyphenyl)methyl]-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
(9R,10S)-4-methoxy-12-[(4-methoxyphenyl)methyl]-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one has a molecular weight of 406.53 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10S)-4-methoxy-12-[(4-methoxyphenyl)methyl]-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is sourced from PubChem (CID 144978583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).