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

C25H37NO2 — CID 10691388

IUPAC(1R,9R,10R)-13-(cyclohexylmethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
SMILESCOc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@@H]1CCC(CC1CCCCC1)C3
InChIInChI=1S/C25H37NO2/c1-26-13-12-25-16-18(14-17-6-4-3-5-7-17)8-10-20(25)21(26)15-19-9-11-22(28-2)24(27)23(19)25/h9,11,17-18,20-21,27H,3-8,10,12-16H2,1-2H3/t18?,20-,21+,25-/m0/s1
InChIKeyGFJJZOXAJASYAL-YESDNZHZSA-N
MW383.58 g/mol
LogP5.29
Rot. Bonds3

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

(1R,9R,10R)-13-(cyclohexylmethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol (PubChem CID 10691388) has the molecular formula C25H37NO2 and a molecular weight of 383.58 g/mol. Its IUPAC name is (1R,9R,10R)-13-(cyclohexylmethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol.

Molecular Properties

Compound Name(1R,9R,10R)-13-(cyclohexylmethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
PubChem CID10691388
Molecular FormulaC25H37NO2
Molecular Weight383.58 g/mol
Exact Mass383.28
IUPAC Name(1R,9R,10R)-13-(cyclohexylmethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
SMILESCOc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@@H]1CCC(CC1CCCCC1)C3
InChIInChI=1S/C25H37NO2/c1-26-13-12-25-16-18(14-17-6-4-3-5-7-17)8-10-20(25)21(26)15-19-9-11-22(28-2)24(27)23(19)25/h9,11,17-18,20-21,27H,3-8,10,12-16H2,1-2H3/t18?,20-,21+,25-/m0/s1
InChIKeyGFJJZOXAJASYAL-YESDNZHZSA-N
XLogP5.29
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.58
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(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
(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)-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
(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,9S,10S,12R)-12-ethyl-3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 98474963
(1R,9S,10R,12S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 10359352
(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)-4-methoxy-17-(2-methylprop-2-enyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 22796873
13-aminooxy-13-ethyl-4-methoxy-12,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 90998086
(1S,9R,10R,12S)-17-(cyclobutylmethyl)-3-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 86737784
(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

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R)-13-(cyclohexylmethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol?
The IUPAC name of (1R,9R,10R)-13-(cyclohexylmethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol (CID 10691388) is (1R,9R,10R)-13-(cyclohexylmethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol.
What is the SMILES notation for (1R,9R,10R)-13-(cyclohexylmethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol?
The canonical SMILES for (1R,9R,10R)-13-(cyclohexylmethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol is COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@@H]1CCC(CC1CCCCC1)C3.
What is the InChIKey of (1R,9R,10R)-13-(cyclohexylmethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol?
The InChIKey is GFJJZOXAJASYAL-YESDNZHZSA-N. The full InChI is InChI=1S/C25H37NO2/c1-26-13-12-25-16-18(14-17-6-4-3-5-7-17)8-10-20(25)21(26)15-19-9-11-22(28-2)24(27)23(19)25/h9,11,17-18,20-21,27H,3-8,10,12-16H2,1-2H3/t18?,20-,21+,25-/m0/s1.
What are the key properties of (1R,9R,10R)-13-(cyclohexylmethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol?
(1R,9R,10R)-13-(cyclohexylmethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol has a molecular weight of 383.58 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10R)-13-(cyclohexylmethyl)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol is sourced from PubChem (CID 10691388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).