[4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] phenothiazine-10-carboxylate

C37H28N2O4S — CID 98109336

IUPAC[4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] phenothiazine-10-carboxylate
SMILESCC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OC(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C37H28N2O4S/c1-37(2)19-25-32(28(40)20-37)31(33-34(38-25)23-9-3-4-10-24(23)35(33)41)21-15-17-22(18-16-21)43-36(42)39-26-11-5-7-13-29(26)44-30-14-8-6-12-27(30)39/h3-18,31,38H,19-20H2,1-2H3/t31-/m1/s1
InChIKeyYCGGLFNWRQRLQW-WJOKGBTCSA-N
MW596.71 g/mol
LogP8.43
Rot. Bonds2

About [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] phenothiazine-10-carboxylate

[4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] phenothiazine-10-carboxylate (PubChem CID 98109336) has the molecular formula C37H28N2O4S and a molecular weight of 596.71 g/mol. Its IUPAC name is [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] phenothiazine-10-carboxylate.

Molecular Properties

Compound Name[4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] phenothiazine-10-carboxylate
PubChem CID98109336
Molecular FormulaC37H28N2O4S
Molecular Weight596.71 g/mol
Exact Mass596.18
IUPAC Name[4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] phenothiazine-10-carboxylate
SMILESCC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OC(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C37H28N2O4S/c1-37(2)19-25-32(28(40)20-37)31(33-34(38-25)23-9-3-4-10-24(23)35(33)41)21-15-17-22(18-16-21)43-36(42)39-26-11-5-7-13-29(26)44-30-14-8-6-12-27(30)39/h3-18,31,38H,19-20H2,1-2H3/t31-/m1/s1
InChIKeyYCGGLFNWRQRLQW-WJOKGBTCSA-N
XLogP8.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.71
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] phenothiazine-10-carboxylate with MolForge

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Related Compounds

[4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] 4-chlorobenzoate
CID 51452474
10-(4-chlorophenyl)-7,7-dimethyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 3430314
(10R)-7,7-dimethyl-10-phenyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1211712
[4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 98216510
ethyl 4-(7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl)benzoate
CID 3788909
(10S)-10-(3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1167774
10-(3,4-dimethoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 3696926
7,7-dimethyl-10-naphthalen-1-yl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 2933264
(10R)-10-(2-chloro-5-nitrophenyl)-7,7-dimethyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 27858675
12-(4-methoxyphenyl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene-10,14-dione
CID 21177329
[4-[(10S)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 3-methylbenzoate
CID 1326848
[4-[(6R)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 7710701

Frequently Asked Questions

What is the IUPAC name of [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] phenothiazine-10-carboxylate?
The IUPAC name of [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] phenothiazine-10-carboxylate (CID 98109336) is [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] phenothiazine-10-carboxylate.
What is the SMILES notation for [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] phenothiazine-10-carboxylate?
The canonical SMILES for [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] phenothiazine-10-carboxylate is CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OC(=O)N2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] phenothiazine-10-carboxylate?
The InChIKey is YCGGLFNWRQRLQW-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H28N2O4S/c1-37(2)19-25-32(28(40)20-37)31(33-34(38-25)23-9-3-4-10-24(23)35(33)41)21-15-17-22(18-16-21)43-36(42)39-26-11-5-7-13-29(26)44-30-14-8-6-12-27(30)39/h3-18,31,38H,19-20H2,1-2H3/t31-/m1/s1.
What are the key properties of [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] phenothiazine-10-carboxylate?
[4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] phenothiazine-10-carboxylate has a molecular weight of 596.71 g/mol, XLogP of 8.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] phenothiazine-10-carboxylate is sourced from PubChem (CID 98109336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).