(1S,9R)-4,13-dimethoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaene

C25H27NO3 — CID 135049684

IUPAC(1S,9R)-4,13-dimethoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaene
SMILESCOC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(Oc5ccccc5)c42)C3=CC1
InChIInChI=1S/C25H27NO3/c1-26-14-13-25-16-19(27-2)10-11-20(25)21(26)15-17-9-12-22(28-3)24(23(17)25)29-18-7-5-4-6-8-18/h4-9,11-12,16,21H,10,13-15H2,1-3H3/t21-,25+/m1/s1
InChIKeyCUMXIOXRRFQYQP-BWKNWUBXSA-N
MW389.50 g/mol
LogP4.85
Rot. Bonds4

About (1S,9R)-4,13-dimethoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaene

(1S,9R)-4,13-dimethoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaene (PubChem CID 135049684) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is (1S,9R)-4,13-dimethoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaene.

Molecular Properties

Compound Name(1S,9R)-4,13-dimethoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaene
PubChem CID135049684
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name(1S,9R)-4,13-dimethoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaene
SMILESCOC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(Oc5ccccc5)c42)C3=CC1
InChIInChI=1S/C25H27NO3/c1-26-14-13-25-16-19(27-2)10-11-20(25)21(26)15-17-9-12-22(28-3)24(23(17)25)29-18-7-5-4-6-8-18/h4-9,11-12,16,21H,10,13-15H2,1-3H3/t21-,25+/m1/s1
InChIKeyCUMXIOXRRFQYQP-BWKNWUBXSA-N
XLogP4.85
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,9R)-4,13-dimethoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaene with MolForge

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Related Compounds

(1R,9S,12R)-4,13-dimethoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-3-ol
CID 24942059
(1R,9R,10S,13R)-4-methoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
CID 154733713
4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaene-3,12-diol
CID 630157
(1R,9S)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-12-one
CID 821366
(4S,7aS,12bR)-9-methoxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 53497301
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-3-ol
CID 3737239
7,9-dimethoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 73072592
(4S,7aR,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 98105636
2-[(4S,6R,12bS)-9-methoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]propan-2-ol
CID 98105704
(4R,4aR,5S,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-5-ol;phenoxybenzene
CID 20833993
(7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7a-yl)methanol
CID 90391040
[(4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7a-yl]methanol
CID 98105679

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-4,13-dimethoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaene?
The IUPAC name of (1S,9R)-4,13-dimethoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaene (CID 135049684) is (1S,9R)-4,13-dimethoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaene.
What is the SMILES notation for (1S,9R)-4,13-dimethoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaene?
The canonical SMILES for (1S,9R)-4,13-dimethoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaene is COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(Oc5ccccc5)c42)C3=CC1.
What is the InChIKey of (1S,9R)-4,13-dimethoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaene?
The InChIKey is CUMXIOXRRFQYQP-BWKNWUBXSA-N. The full InChI is InChI=1S/C25H27NO3/c1-26-14-13-25-16-19(27-2)10-11-20(25)21(26)15-17-9-12-22(28-3)24(23(17)25)29-18-7-5-4-6-8-18/h4-9,11-12,16,21H,10,13-15H2,1-3H3/t21-,25+/m1/s1.
What are the key properties of (1S,9R)-4,13-dimethoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaene?
(1S,9R)-4,13-dimethoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaene has a molecular weight of 389.50 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-4,13-dimethoxy-17-methyl-3-phenoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaene is sourced from PubChem (CID 135049684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).