(1S,2S,10R,18R)-6-(4-chlorophenyl)-13-methoxy-19-methyl-2-[(E)-3-phenylprop-2-enoxy]-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene

C36H33ClN2O3 — CID 71503641

IUPAC(1S,2S,10R,18R)-6-(4-chlorophenyl)-13-methoxy-19-methyl-2-[(E)-3-phenylprop-2-enoxy]-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene
SMILESCOc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(OC/C=C/c5ccccc5)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C36H33ClN2O3/c1-39-17-16-35-31-25-12-15-29(40-2)33(31)42-34(35)32-26(19-27(22-38-32)24-10-13-28(37)14-11-24)21-36(35,30(39)20-25)41-18-6-9-23-7-4-3-5-8-23/h3-15,19,22,30,34H,16-18,20-21H2,1-2H3/b9-6+/t30-,34+,35+,36-/m1/s1
InChIKeyLTPOEXUDTDXHEH-GMTVBFRHSA-N
MW577.12 g/mol
LogP7.07
Rot. Bonds6

About (1S,2S,10R,18R)-6-(4-chlorophenyl)-13-methoxy-19-methyl-2-[(E)-3-phenylprop-2-enoxy]-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene

(1S,2S,10R,18R)-6-(4-chlorophenyl)-13-methoxy-19-methyl-2-[(E)-3-phenylprop-2-enoxy]-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene (PubChem CID 71503641) has the molecular formula C36H33ClN2O3 and a molecular weight of 577.12 g/mol. Its IUPAC name is (1S,2S,10R,18R)-6-(4-chlorophenyl)-13-methoxy-19-methyl-2-[(E)-3-phenylprop-2-enoxy]-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene.

Molecular Properties

Compound Name(1S,2S,10R,18R)-6-(4-chlorophenyl)-13-methoxy-19-methyl-2-[(E)-3-phenylprop-2-enoxy]-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene
PubChem CID71503641
Molecular FormulaC36H33ClN2O3
Molecular Weight577.12 g/mol
Exact Mass576.22
IUPAC Name(1S,2S,10R,18R)-6-(4-chlorophenyl)-13-methoxy-19-methyl-2-[(E)-3-phenylprop-2-enoxy]-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene
SMILESCOc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(OC/C=C/c5ccccc5)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C36H33ClN2O3/c1-39-17-16-35-31-25-12-15-29(40-2)33(31)42-34(35)32-26(19-27(22-38-32)24-10-13-28(37)14-11-24)21-36(35,30(39)20-25)41-18-6-9-23-7-4-3-5-8-23/h3-15,19,22,30,34H,16-18,20-21H2,1-2H3/b9-6+/t30-,34+,35+,36-/m1/s1
InChIKeyLTPOEXUDTDXHEH-GMTVBFRHSA-N
XLogP7.07
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.12
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2S,10R,18R)-6-(4-chlorophenyl)-13-methoxy-19-methyl-2-[(E)-3-phenylprop-2-enoxy]-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene with MolForge

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Related Compounds

(1S,2S,10R,18R)-6-(4-chlorophenyl)-19-methyl-2-(3-phenylpropoxy)-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaen-13-ol
CID 71460944
(1S,2S,10R)-6-(4-chlorophenyl)-19-methyl-2-(3-phenylpropoxy)-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaen-13-ol
CID 71495351
(1S,2S,10R,18R)-6-(4-chlorophenyl)-19-(cyclopropylmethyl)-2-methoxy-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaen-13-ol
CID 71457288
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-phenylmethoxy-4a-(3-phenylprop-2-enoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 86621731
(4R,4aR,7aS,12bS)-9-methoxy-3,4a-dimethyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 58480338
(E)-3-(4-chlorophenyl)-N-[[(1S,2S,6R,14R,15S,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]prop-2-enamide
CID 71459948
(1S,22S)-17-methoxy-23-methyl-5-(methylamino)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol
CID 59930029
(12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59885223
(4R)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 147139420
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68767429
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methanol
CID 160623586
[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-4a-pentanoyloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pentanoate
CID 139441563

Frequently Asked Questions

What is the IUPAC name of (1S,2S,10R,18R)-6-(4-chlorophenyl)-13-methoxy-19-methyl-2-[(E)-3-phenylprop-2-enoxy]-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene?
The IUPAC name of (1S,2S,10R,18R)-6-(4-chlorophenyl)-13-methoxy-19-methyl-2-[(E)-3-phenylprop-2-enoxy]-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene (CID 71503641) is (1S,2S,10R,18R)-6-(4-chlorophenyl)-13-methoxy-19-methyl-2-[(E)-3-phenylprop-2-enoxy]-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene.
What is the SMILES notation for (1S,2S,10R,18R)-6-(4-chlorophenyl)-13-methoxy-19-methyl-2-[(E)-3-phenylprop-2-enoxy]-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene?
The canonical SMILES for (1S,2S,10R,18R)-6-(4-chlorophenyl)-13-methoxy-19-methyl-2-[(E)-3-phenylprop-2-enoxy]-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene is COc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(OC/C=C/c5ccccc5)[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of (1S,2S,10R,18R)-6-(4-chlorophenyl)-13-methoxy-19-methyl-2-[(E)-3-phenylprop-2-enoxy]-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene?
The InChIKey is LTPOEXUDTDXHEH-GMTVBFRHSA-N. The full InChI is InChI=1S/C36H33ClN2O3/c1-39-17-16-35-31-25-12-15-29(40-2)33(31)42-34(35)32-26(19-27(22-38-32)24-10-13-28(37)14-11-24)21-36(35,30(39)20-25)41-18-6-9-23-7-4-3-5-8-23/h3-15,19,22,30,34H,16-18,20-21H2,1-2H3/b9-6+/t30-,34+,35+,36-/m1/s1.
What are the key properties of (1S,2S,10R,18R)-6-(4-chlorophenyl)-13-methoxy-19-methyl-2-[(E)-3-phenylprop-2-enoxy]-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene?
(1S,2S,10R,18R)-6-(4-chlorophenyl)-13-methoxy-19-methyl-2-[(E)-3-phenylprop-2-enoxy]-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene has a molecular weight of 577.12 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10R,18R)-6-(4-chlorophenyl)-13-methoxy-19-methyl-2-[(E)-3-phenylprop-2-enoxy]-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene is sourced from PubChem (CID 71503641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).