(9R)-4,16-dimethoxy-10-methyl-9-(2-phenylethyl)-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-ol

C27H31NO3 — CID 12941253

IUPAC(9R)-4,16-dimethoxy-10-methyl-9-(2-phenylethyl)-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-ol
SMILESCOc1ccc2c(c1)-c1c(ccc(OC)c1O)C[C@@H](CCc1ccccc1)N(C)CC2
InChIInChI=1S/C27H31NO3/c1-28-16-15-20-10-13-23(30-2)18-24(20)26-21(11-14-25(31-3)27(26)29)17-22(28)12-9-19-7-5-4-6-8-19/h4-8,10-11,13-14,18,22,29H,9,12,15-17H2,1-3H3/t22-/m1/s1
InChIKeyIORHSKBXWWSQME-JOCHJYFZSA-N
MW417.55 g/mol
LogP5.11
Rot. Bonds5

About (9R)-4,16-dimethoxy-10-methyl-9-(2-phenylethyl)-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-ol

(9R)-4,16-dimethoxy-10-methyl-9-(2-phenylethyl)-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-ol (PubChem CID 12941253) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is (9R)-4,16-dimethoxy-10-methyl-9-(2-phenylethyl)-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-ol.

Molecular Properties

Compound Name(9R)-4,16-dimethoxy-10-methyl-9-(2-phenylethyl)-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-ol
PubChem CID12941253
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name(9R)-4,16-dimethoxy-10-methyl-9-(2-phenylethyl)-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-ol
SMILESCOc1ccc2c(c1)-c1c(ccc(OC)c1O)C[C@@H](CCc1ccccc1)N(C)CC2
InChIInChI=1S/C27H31NO3/c1-28-16-15-20-10-13-23(30-2)18-24(20)26-21(11-14-25(31-3)27(26)29)17-22(28)12-9-19-7-5-4-6-8-19/h4-8,10-11,13-14,18,22,29H,9,12,15-17H2,1-3H3/t22-/m1/s1
InChIKeyIORHSKBXWWSQME-JOCHJYFZSA-N
XLogP5.11
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9R)-4,16-dimethoxy-10-methyl-9-(2-phenylethyl)-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-ol with MolForge

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Related Compounds

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CID 71281246
(6aR)-3-ethoxy-10-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 101127138
7-methoxy-3-(2-phenylethyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 23331334
10-methoxy-6-methyl-3-sulfanyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 23238144
9-(3,4-dimethoxyphenoxy)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
CID 21447070
methyl 2-[[(6aR)-11-hydroxy-10-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl]sulfanyl]benzoate
CID 15548768
6-methoxy-2-(2-phenylethyl)-2,3-dihydrochromen-4-one
CID 114673944
(6aR)-2-methoxy-6-methyl-10-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 46180259
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 15718698
(1R)-6,7-dimethoxy-1-[[3-[[(1S)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-4-phenylmethoxyphenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 71531017
(8R,13aS)-8-benzyl-3-(hydroxymethyl)-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 118000341

Frequently Asked Questions

What is the IUPAC name of (9R)-4,16-dimethoxy-10-methyl-9-(2-phenylethyl)-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-ol?
The IUPAC name of (9R)-4,16-dimethoxy-10-methyl-9-(2-phenylethyl)-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-ol (CID 12941253) is (9R)-4,16-dimethoxy-10-methyl-9-(2-phenylethyl)-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-ol.
What is the SMILES notation for (9R)-4,16-dimethoxy-10-methyl-9-(2-phenylethyl)-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-ol?
The canonical SMILES for (9R)-4,16-dimethoxy-10-methyl-9-(2-phenylethyl)-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-ol is COc1ccc2c(c1)-c1c(ccc(OC)c1O)C[C@@H](CCc1ccccc1)N(C)CC2.
What is the InChIKey of (9R)-4,16-dimethoxy-10-methyl-9-(2-phenylethyl)-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-ol?
The InChIKey is IORHSKBXWWSQME-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H31NO3/c1-28-16-15-20-10-13-23(30-2)18-24(20)26-21(11-14-25(31-3)27(26)29)17-22(28)12-9-19-7-5-4-6-8-19/h4-8,10-11,13-14,18,22,29H,9,12,15-17H2,1-3H3/t22-/m1/s1.
What are the key properties of (9R)-4,16-dimethoxy-10-methyl-9-(2-phenylethyl)-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-ol?
(9R)-4,16-dimethoxy-10-methyl-9-(2-phenylethyl)-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-ol has a molecular weight of 417.55 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-4,16-dimethoxy-10-methyl-9-(2-phenylethyl)-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-ol is sourced from PubChem (CID 12941253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).