1-[20-hydroxy-7-(4-methoxyphenyl)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone

C35H41N3O3S — CID 90702634

IUPAC1-[20-hydroxy-7-(4-methoxyphenyl)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone
SMILESCOc1ccc(-n2ncc3c2C=C2CCC4C(C(O)CC5(C)C4CCC5(C)C(=O)CSc4ccccn4)C2(C)C3)cc1
InChIInChI=1S/C35H41N3O3S/c1-33-18-22-20-37-38(24-9-11-25(41-4)12-10-24)28(22)17-23(33)8-13-26-27-14-15-34(2,35(27,3)19-29(39)32(26)33)30(40)21-42-31-7-5-6-16-36-31/h5-7,9-12,16-17,20,26-27,29,32,39H,8,13-15,18-19,21H2,1-4H3
InChIKeyXAERLSJLWAXLNB-UHFFFAOYSA-N
MW583.80 g/mol
LogP6.80
Rot. Bonds6

About 1-[20-hydroxy-7-(4-methoxyphenyl)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone

1-[20-hydroxy-7-(4-methoxyphenyl)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone (PubChem CID 90702634) has the molecular formula C35H41N3O3S and a molecular weight of 583.80 g/mol. Its IUPAC name is 1-[20-hydroxy-7-(4-methoxyphenyl)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[20-hydroxy-7-(4-methoxyphenyl)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone
PubChem CID90702634
Molecular FormulaC35H41N3O3S
Molecular Weight583.80 g/mol
Exact Mass583.29
IUPAC Name1-[20-hydroxy-7-(4-methoxyphenyl)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone
SMILESCOc1ccc(-n2ncc3c2C=C2CCC4C(C(O)CC5(C)C4CCC5(C)C(=O)CSc4ccccn4)C2(C)C3)cc1
InChIInChI=1S/C35H41N3O3S/c1-33-18-22-20-37-38(24-9-11-25(41-4)12-10-24)28(22)17-23(33)8-13-26-27-14-15-34(2,35(27,3)19-29(39)32(26)33)30(40)21-42-31-7-5-6-16-36-31/h5-7,9-12,16-17,20,26-27,29,32,39H,8,13-15,18-19,21H2,1-4H3
InChIKeyXAERLSJLWAXLNB-UHFFFAOYSA-N
XLogP6.80
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.80
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[20-hydroxy-7-(4-methoxyphenyl)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone with MolForge

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Related Compounds

1-[(17R)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-naphthalen-2-yloxyethanone
CID 159777550
1-[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-isoquinolin-1-ylsulfanylethanone
CID 70691968
(1S,14S)-17-(cyclopropanecarbonyloxy)-20-hydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
CID 143784713
2-(18F)fluoro-1-[(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone
CID 10050883
1-[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinoxalin-2-yloxyethanone
CID 70694011
3-[20-hydroxy-17-methoxy-2,18-dimethyl-17-(2-quinoxalin-2-ylsulfanylacetyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-7-yl]propanenitrile
CID 91370849
1-[17,20-dihydroxy-2,18-dimethyl-7-(2-methylphenyl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-quinolin-2-ylsulfanylethanone
CID 75304536
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(7-tert-butyl-20-hydroxy-17-methoxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)ethanone
CID 91047910
1-[(17R)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyrazol-1-ylethanone
CID 161374423
1-[7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyrazol-1-ylethanone
CID 75304705
S-(fluoromethyl) (1S,2R,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate
CID 89196018
(2R,17R,18S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
CID 157329848

Frequently Asked Questions

What is the IUPAC name of 1-[20-hydroxy-7-(4-methoxyphenyl)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone?
The IUPAC name of 1-[20-hydroxy-7-(4-methoxyphenyl)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone (CID 90702634) is 1-[20-hydroxy-7-(4-methoxyphenyl)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[20-hydroxy-7-(4-methoxyphenyl)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone?
The canonical SMILES for 1-[20-hydroxy-7-(4-methoxyphenyl)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone is COc1ccc(-n2ncc3c2C=C2CCC4C(C(O)CC5(C)C4CCC5(C)C(=O)CSc4ccccn4)C2(C)C3)cc1.
What is the InChIKey of 1-[20-hydroxy-7-(4-methoxyphenyl)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone?
The InChIKey is XAERLSJLWAXLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O3S/c1-33-18-22-20-37-38(24-9-11-25(41-4)12-10-24)28(22)17-23(33)8-13-26-27-14-15-34(2,35(27,3)19-29(39)32(26)33)30(40)21-42-31-7-5-6-16-36-31/h5-7,9-12,16-17,20,26-27,29,32,39H,8,13-15,18-19,21H2,1-4H3.
What are the key properties of 1-[20-hydroxy-7-(4-methoxyphenyl)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone?
1-[20-hydroxy-7-(4-methoxyphenyl)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone has a molecular weight of 583.80 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[20-hydroxy-7-(4-methoxyphenyl)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyridin-2-ylsulfanylethanone is sourced from PubChem (CID 90702634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).