(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

C25H28N2O4 — CID 46928068

IUPAC(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOC1=CC2[C@@H]3[C@H](Nc4ccccc4C)c4ccc(O)c(O)c4[C@]2(CCN3C)CC1=O
InChIInChI=1S/C25H28N2O4/c1-14-6-4-5-7-17(14)26-22-15-8-9-18(28)24(30)21(15)25-10-11-27(2)23(22)16(25)12-20(31-3)19(29)13-25/h4-9,12,16,22-23,26,28,30H,10-11,13H2,1-3H3/t16?,22-,23-,25-/m1/s1
InChIKeyDVQXPCKCIDPTMU-MBNZGBNUSA-N
MW420.51 g/mol
LogP3.63
Rot. Bonds3

About (1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (PubChem CID 46928068) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one.

Molecular Properties

Compound Name(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
PubChem CID46928068
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
SMILESCOC1=CC2[C@@H]3[C@H](Nc4ccccc4C)c4ccc(O)c(O)c4[C@]2(CCN3C)CC1=O
InChIInChI=1S/C25H28N2O4/c1-14-6-4-5-7-17(14)26-22-15-8-9-18(28)24(30)21(15)25-10-11-27(2)23(22)16(25)12-20(31-3)19(29)13-25/h4-9,12,16,22-23,26,28,30H,10-11,13H2,1-3H3/t16?,22-,23-,25-/m1/s1
InChIKeyDVQXPCKCIDPTMU-MBNZGBNUSA-N
XLogP3.63
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The IUPAC name of (1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one (CID 46928068) is (1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one.
What is the SMILES notation for (1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The canonical SMILES for (1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one is COC1=CC2[C@@H]3[C@H](Nc4ccccc4C)c4ccc(O)c(O)c4[C@]2(CCN3C)CC1=O.
What is the InChIKey of (1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
The InChIKey is DVQXPCKCIDPTMU-MBNZGBNUSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-14-6-4-5-7-17(14)26-22-15-8-9-18(28)24(30)21(15)25-10-11-27(2)23(22)16(25)12-20(31-3)19(29)13-25/h4-9,12,16,22-23,26,28,30H,10-11,13H2,1-3H3/t16?,22-,23-,25-/m1/s1.
What are the key properties of (1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one?
(1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one has a molecular weight of 420.51 g/mol, XLogP of 3.63, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9R)-3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one is sourced from PubChem (CID 46928068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).