(1S,9R,10R)-4-methoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

C25H29NO3 — CID 24840160

IUPAC(1S,9R,10R)-4-methoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCOc1ccc2c(c1OCc1ccccc1)[C@]13CCN(C)[C@H](C2)[C@@H]1CCC(=O)C3
InChIInChI=1S/C25H29NO3/c1-26-13-12-25-15-19(27)9-10-20(25)21(26)14-18-8-11-22(28-2)24(23(18)25)29-16-17-6-4-3-5-7-17/h3-8,11,20-21H,9-10,12-16H2,1-2H3/t20-,21+,25-/m0/s1
InChIKeyVTVLNPPGKSXPNL-BKSPAHHJSA-N
MW391.51 g/mol
LogP4.14
Rot. Bonds4

About (1S,9R,10R)-4-methoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

(1S,9R,10R)-4-methoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (PubChem CID 24840160) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is (1S,9R,10R)-4-methoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.

Molecular Properties

Compound Name(1S,9R,10R)-4-methoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
PubChem CID24840160
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name(1S,9R,10R)-4-methoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCOc1ccc2c(c1OCc1ccccc1)[C@]13CCN(C)[C@H](C2)[C@@H]1CCC(=O)C3
InChIInChI=1S/C25H29NO3/c1-26-13-12-25-15-19(27)9-10-20(25)21(26)14-18-8-11-22(28-2)24(23(18)25)29-16-17-6-4-3-5-7-17/h3-8,11,20-21H,9-10,12-16H2,1-2H3/t20-,21+,25-/m0/s1
InChIKeyVTVLNPPGKSXPNL-BKSPAHHJSA-N
XLogP4.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9R,10R)-4-methoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one with MolForge

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Related Compounds

(1R,9S,10S)-3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 5456918
(1S,9R,10R)-3,4-dimethoxy-17-prop-2-enyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 177398829
(1R,9S,10S,13S)-4,12-dimethoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-ol
CID 139082035
(1R,9S,10R)-4,5-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 11415799
(1S,9S,10S)-3,10-dimethoxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 15966930
3-hydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 58646533
(4R,4aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 20833992
(4R,4aR,7S,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(1S,9R,10R)-3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 161216547
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67076419
(4S,4aS,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 98457647
(1S,9S,10R)-10-hydroxy-4,12-dimethoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 46178548
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;benzoic acid
CID 66863399

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-4-methoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The IUPAC name of (1S,9R,10R)-4-methoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (CID 24840160) is (1S,9R,10R)-4-methoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.
What is the SMILES notation for (1S,9R,10R)-4-methoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The canonical SMILES for (1S,9R,10R)-4-methoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is COc1ccc2c(c1OCc1ccccc1)[C@]13CCN(C)[C@H](C2)[C@@H]1CCC(=O)C3.
What is the InChIKey of (1S,9R,10R)-4-methoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The InChIKey is VTVLNPPGKSXPNL-BKSPAHHJSA-N. The full InChI is InChI=1S/C25H29NO3/c1-26-13-12-25-15-19(27)9-10-20(25)21(26)14-18-8-11-22(28-2)24(23(18)25)29-16-17-6-4-3-5-7-17/h3-8,11,20-21H,9-10,12-16H2,1-2H3/t20-,21+,25-/m0/s1.
What are the key properties of (1S,9R,10R)-4-methoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
(1S,9R,10R)-4-methoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one has a molecular weight of 391.51 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-4-methoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is sourced from PubChem (CID 24840160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).