(1R,9S,10S)-4,12-dimethoxy-13-(4-methoxyanilino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol

C26H32N2O4 — CID 72710097

IUPAC(1R,9S,10S)-4,12-dimethoxy-13-(4-methoxyanilino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol
SMILESCOC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1Nc1ccc(OC)cc1
InChIInChI=1S/C26H32N2O4/c1-28-12-11-26-15-20(27-17-6-8-18(30-2)9-7-17)23(32-4)14-19(26)21(28)13-16-5-10-22(31-3)25(29)24(16)26/h5-10,14,19-21,27,29H,11-13,15H2,1-4H3/t19-,20?,21+,26-/m1/s1
InChIKeyZCTMRZUUPPWREF-VPYYEGMASA-N
MW436.55 g/mol
LogP3.94
Rot. Bonds5

About (1R,9S,10S)-4,12-dimethoxy-13-(4-methoxyanilino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol

(1R,9S,10S)-4,12-dimethoxy-13-(4-methoxyanilino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol (PubChem CID 72710097) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is (1R,9S,10S)-4,12-dimethoxy-13-(4-methoxyanilino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol.

Molecular Properties

Compound Name(1R,9S,10S)-4,12-dimethoxy-13-(4-methoxyanilino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol
PubChem CID72710097
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name(1R,9S,10S)-4,12-dimethoxy-13-(4-methoxyanilino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol
SMILESCOC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1Nc1ccc(OC)cc1
InChIInChI=1S/C26H32N2O4/c1-28-12-11-26-15-20(27-17-6-8-18(30-2)9-7-17)23(32-4)14-19(26)21(28)13-16-5-10-22(31-3)25(29)24(16)26/h5-10,14,19-21,27,29H,11-13,15H2,1-4H3/t19-,20?,21+,26-/m1/s1
InChIKeyZCTMRZUUPPWREF-VPYYEGMASA-N
XLogP3.94
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (1R,9S,10S)-4,12-dimethoxy-13-(4-methoxyanilino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol with MolForge

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Related Compounds

(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-[4-(trifluoromethoxy)anilino]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol
CID 72710098
(1S,9S,10S)-4,12-dimethoxy-13,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol
CID 126538548
(1R,9R,10R)-13-amino-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol
CID 21456199
(1R)-4,12,13-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol
CID 59245056
4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol;3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 157390886
(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,10S,13S)-3-[(4-chlorophenyl)methoxy]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-ol
CID 139082011
(1R)-4,12,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 59245066
4,12,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 59245057
(1S,9S,10S,13R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,13-diol
CID 98474905
(1R,9S,10S,13S)-6-iodo-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraene-3,13-diol
CID 71583128
(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 5492872

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S)-4,12-dimethoxy-13-(4-methoxyanilino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol?
The IUPAC name of (1R,9S,10S)-4,12-dimethoxy-13-(4-methoxyanilino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol (CID 72710097) is (1R,9S,10S)-4,12-dimethoxy-13-(4-methoxyanilino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol.
What is the SMILES notation for (1R,9S,10S)-4,12-dimethoxy-13-(4-methoxyanilino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol?
The canonical SMILES for (1R,9S,10S)-4,12-dimethoxy-13-(4-methoxyanilino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol is COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1Nc1ccc(OC)cc1.
What is the InChIKey of (1R,9S,10S)-4,12-dimethoxy-13-(4-methoxyanilino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol?
The InChIKey is ZCTMRZUUPPWREF-VPYYEGMASA-N. The full InChI is InChI=1S/C26H32N2O4/c1-28-12-11-26-15-20(27-17-6-8-18(30-2)9-7-17)23(32-4)14-19(26)21(28)13-16-5-10-22(31-3)25(29)24(16)26/h5-10,14,19-21,27,29H,11-13,15H2,1-4H3/t19-,20?,21+,26-/m1/s1.
What are the key properties of (1R,9S,10S)-4,12-dimethoxy-13-(4-methoxyanilino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol?
(1R,9S,10S)-4,12-dimethoxy-13-(4-methoxyanilino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol has a molecular weight of 436.55 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S)-4,12-dimethoxy-13-(4-methoxyanilino)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-ol is sourced from PubChem (CID 72710097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).