[3-hydroxy-7,10a-dimethyl-7-(4-methylpentyl)-5,5-dioxo-6a,8,9,10-tetrahydro-6H-benzo[c]thiochromen-1-yl]-(4-methylpiperazin-1-yl)methanone

C27H42N2O4S — CID 123653200

IUPAC[3-hydroxy-7,10a-dimethyl-7-(4-methylpentyl)-5,5-dioxo-6a,8,9,10-tetrahydro-6H-benzo[c]thiochromen-1-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(C)CCCC1(C)CCCC2(C)c3c(C(=O)N4CCN(C)CC4)cc(O)cc3S(=O)(=O)CC12
InChIInChI=1S/C27H42N2O4S/c1-19(2)8-6-9-26(3)10-7-11-27(4)23(26)18-34(32,33)22-17-20(30)16-21(24(22)27)25(31)29-14-12-28(5)13-15-29/h16-17,19,23,30H,6-15,18H2,1-5H3
InChIKeyNGDWYMZURBTXPO-UHFFFAOYSA-N
MW490.71 g/mol
LogP4.46
Rot. Bonds5

About [3-hydroxy-7,10a-dimethyl-7-(4-methylpentyl)-5,5-dioxo-6a,8,9,10-tetrahydro-6H-benzo[c]thiochromen-1-yl]-(4-methylpiperazin-1-yl)methanone

[3-hydroxy-7,10a-dimethyl-7-(4-methylpentyl)-5,5-dioxo-6a,8,9,10-tetrahydro-6H-benzo[c]thiochromen-1-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 123653200) has the molecular formula C27H42N2O4S and a molecular weight of 490.71 g/mol. Its IUPAC name is [3-hydroxy-7,10a-dimethyl-7-(4-methylpentyl)-5,5-dioxo-6a,8,9,10-tetrahydro-6H-benzo[c]thiochromen-1-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-hydroxy-7,10a-dimethyl-7-(4-methylpentyl)-5,5-dioxo-6a,8,9,10-tetrahydro-6H-benzo[c]thiochromen-1-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID123653200
Molecular FormulaC27H42N2O4S
Molecular Weight490.71 g/mol
Exact Mass490.29
IUPAC Name[3-hydroxy-7,10a-dimethyl-7-(4-methylpentyl)-5,5-dioxo-6a,8,9,10-tetrahydro-6H-benzo[c]thiochromen-1-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(C)CCCC1(C)CCCC2(C)c3c(C(=O)N4CCN(C)CC4)cc(O)cc3S(=O)(=O)CC12
InChIInChI=1S/C27H42N2O4S/c1-19(2)8-6-9-26(3)10-7-11-27(4)23(26)18-34(32,33)22-17-20(30)16-21(24(22)27)25(31)29-14-12-28(5)13-15-29/h16-17,19,23,30H,6-15,18H2,1-5H3
InChIKeyNGDWYMZURBTXPO-UHFFFAOYSA-N
XLogP4.46
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.71
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-hydroxy-7,10a-dimethyl-7-(4-methylpentyl)-5,5-dioxo-6a,8,9,10-tetrahydro-6H-benzo[c]thiochromen-1-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

tert-butyl 4-[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carbonyl]piperazine-1-carboxylate
CID 86654197
8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxylic acid
CID 75986916
(4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-8-[1-(4-methylpiperazin-1-yl)ethenyl]-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;2-[1-[(4aS,4bR,10bR,12aS)-10-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-yl]ethenylamino]acetic acid;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-(4-methylpiperazin-1-yl)methanone;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-piperidin-1-ylmethanone;(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-N-(2-oxopropyl)-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxamide
CID 161321982
2-[(8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carbonyl)amino]acetic acid
CID 75986993
N-(3-methylbutyl)-3-(4-methylpiperazine-1-carbonyl)benzamide
CID 109053540
(4aS,4bR,10bR,12aS)-10-methoxycarbonyl-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-8-carboxylic acid
CID 53240753
(2,5-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 107722294
2-(7-methyloctylamino)-1-(4-methylpiperazin-1-yl)ethanone
CID 103604972
[4-(3-methylbutylamino)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109208113
(2-hydroxy-4-methoxyphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103711808
(2-amino-5-hydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 107074618
3-[(3R,4S)-3,4-dimethyl-1-(5-methylhexyl)piperidin-4-yl]phenol
CID 18637244

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-7,10a-dimethyl-7-(4-methylpentyl)-5,5-dioxo-6a,8,9,10-tetrahydro-6H-benzo[c]thiochromen-1-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-hydroxy-7,10a-dimethyl-7-(4-methylpentyl)-5,5-dioxo-6a,8,9,10-tetrahydro-6H-benzo[c]thiochromen-1-yl]-(4-methylpiperazin-1-yl)methanone (CID 123653200) is [3-hydroxy-7,10a-dimethyl-7-(4-methylpentyl)-5,5-dioxo-6a,8,9,10-tetrahydro-6H-benzo[c]thiochromen-1-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-hydroxy-7,10a-dimethyl-7-(4-methylpentyl)-5,5-dioxo-6a,8,9,10-tetrahydro-6H-benzo[c]thiochromen-1-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-hydroxy-7,10a-dimethyl-7-(4-methylpentyl)-5,5-dioxo-6a,8,9,10-tetrahydro-6H-benzo[c]thiochromen-1-yl]-(4-methylpiperazin-1-yl)methanone is CC(C)CCCC1(C)CCCC2(C)c3c(C(=O)N4CCN(C)CC4)cc(O)cc3S(=O)(=O)CC12.
What is the InChIKey of [3-hydroxy-7,10a-dimethyl-7-(4-methylpentyl)-5,5-dioxo-6a,8,9,10-tetrahydro-6H-benzo[c]thiochromen-1-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is NGDWYMZURBTXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O4S/c1-19(2)8-6-9-26(3)10-7-11-27(4)23(26)18-34(32,33)22-17-20(30)16-21(24(22)27)25(31)29-14-12-28(5)13-15-29/h16-17,19,23,30H,6-15,18H2,1-5H3.
What are the key properties of [3-hydroxy-7,10a-dimethyl-7-(4-methylpentyl)-5,5-dioxo-6a,8,9,10-tetrahydro-6H-benzo[c]thiochromen-1-yl]-(4-methylpiperazin-1-yl)methanone?
[3-hydroxy-7,10a-dimethyl-7-(4-methylpentyl)-5,5-dioxo-6a,8,9,10-tetrahydro-6H-benzo[c]thiochromen-1-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 490.71 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-7,10a-dimethyl-7-(4-methylpentyl)-5,5-dioxo-6a,8,9,10-tetrahydro-6H-benzo[c]thiochromen-1-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 123653200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).