4-chloro-7,7-dimethyl-8-[1-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidin-4-yl]indolo[1,2-a]quinazolin-5-one

C34H33ClN4OS — CID 171104911

IUPAC4-chloro-7,7-dimethyl-8-[1-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidin-4-yl]indolo[1,2-a]quinazolin-5-one
SMILESCc1ncsc1-c1ccc(CCN2CCC(c3cccc4c3C(C)(C)c3nc(=O)c5c(Cl)cccc5n3-4)CC2)cc1
InChIInChI=1S/C34H33ClN4OS/c1-21-31(41-20-36-21)24-12-10-22(11-13-24)14-17-38-18-15-23(16-19-38)25-6-4-9-28-30(25)34(2,3)33-37-32(40)29-26(35)7-5-8-27(29)39(28)33/h4-13,20,23H,14-19H2,1-3H3
InChIKeyBVKBMAOVUZUMHY-UHFFFAOYSA-N
MW581.19 g/mol
LogP7.53
Rot. Bonds5

About 4-chloro-7,7-dimethyl-8-[1-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidin-4-yl]indolo[1,2-a]quinazolin-5-one

4-chloro-7,7-dimethyl-8-[1-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidin-4-yl]indolo[1,2-a]quinazolin-5-one (PubChem CID 171104911) has the molecular formula C34H33ClN4OS and a molecular weight of 581.19 g/mol. Its IUPAC name is 4-chloro-7,7-dimethyl-8-[1-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidin-4-yl]indolo[1,2-a]quinazolin-5-one.

Molecular Properties

Compound Name4-chloro-7,7-dimethyl-8-[1-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidin-4-yl]indolo[1,2-a]quinazolin-5-one
PubChem CID171104911
Molecular FormulaC34H33ClN4OS
Molecular Weight581.19 g/mol
Exact Mass580.21
IUPAC Name4-chloro-7,7-dimethyl-8-[1-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidin-4-yl]indolo[1,2-a]quinazolin-5-one
SMILESCc1ncsc1-c1ccc(CCN2CCC(c3cccc4c3C(C)(C)c3nc(=O)c5c(Cl)cccc5n3-4)CC2)cc1
InChIInChI=1S/C34H33ClN4OS/c1-21-31(41-20-36-21)24-12-10-22(11-13-24)14-17-38-18-15-23(16-19-38)25-6-4-9-28-30(25)34(2,3)33-37-32(40)29-26(35)7-5-8-27(29)39(28)33/h4-13,20,23H,14-19H2,1-3H3
InChIKeyBVKBMAOVUZUMHY-UHFFFAOYSA-N
XLogP7.53
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.19
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-N-[(1R)-2-[4-[[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-8-yl)piperidin-1-yl]methyl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 171105525
(2S,4R)-1-[(2R)-2-[5-[2-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]ethoxy]-2-methyl-2,3-dihydrooxepin-7-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 171104637
tert-butyl N-[2-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)piperidin-1-yl]ethyl]carbamate
CID 171104713
1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(4-hydroxypiperidin-1-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;4'-chloro-10'-(1-methylpiperidin-4-yl)spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one
CID 171105091
(2S,4R)-1-[(2R)-2-[3-[4-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidine-1-carbonyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 171104925
(2S,4R)-N-[(1S)-1-[4-[4-[3-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]prop-1-ynyl]-1,3-thiazol-5-yl]phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 171105026
(2S,4R)-1-[(2S)-2-[5-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-10-yl)pyrazol-1-yl]pentanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 171105310
(2S,4R)-1-[(2S)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3-hydroxy-3-methylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-morpholin-4-ylethyl]pyrrolidine-2-carboxamide
CID 171105555
4-chloro-7,7-dimethyl-9-(1H-pyrazol-4-yl)indolo[1,2-a]quinazolin-5-one
CID 171104326
(34R,36S,39S)-11-chloro-34-hydroxy-4,6,39,49-tetramethyl-30-propan-2-yl-28-oxa-3-thia-8,16,25,27,32,38-hexaza-5-azoniadecacyclo[38.2.2.222,25.12,5.16,17.126,29.07,16.010,15.032,36.021,48]nonatetraconta-1(42),2(49),4,7,10(15),11,13,17,19,21(48),26,29(45),40,43-tetradecaene-9,31,37-trione
CID 171105221
4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidine-1-carbaldehyde
CID 171104397
4-(2-cyclopropylphenyl)-1-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]imidazo[4,5-c]pyridin-6-amine
CID 177004963

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7,7-dimethyl-8-[1-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidin-4-yl]indolo[1,2-a]quinazolin-5-one?
The IUPAC name of 4-chloro-7,7-dimethyl-8-[1-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidin-4-yl]indolo[1,2-a]quinazolin-5-one (CID 171104911) is 4-chloro-7,7-dimethyl-8-[1-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidin-4-yl]indolo[1,2-a]quinazolin-5-one.
What is the SMILES notation for 4-chloro-7,7-dimethyl-8-[1-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidin-4-yl]indolo[1,2-a]quinazolin-5-one?
The canonical SMILES for 4-chloro-7,7-dimethyl-8-[1-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidin-4-yl]indolo[1,2-a]quinazolin-5-one is Cc1ncsc1-c1ccc(CCN2CCC(c3cccc4c3C(C)(C)c3nc(=O)c5c(Cl)cccc5n3-4)CC2)cc1.
What is the InChIKey of 4-chloro-7,7-dimethyl-8-[1-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidin-4-yl]indolo[1,2-a]quinazolin-5-one?
The InChIKey is BVKBMAOVUZUMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN4OS/c1-21-31(41-20-36-21)24-12-10-22(11-13-24)14-17-38-18-15-23(16-19-38)25-6-4-9-28-30(25)34(2,3)33-37-32(40)29-26(35)7-5-8-27(29)39(28)33/h4-13,20,23H,14-19H2,1-3H3.
What are the key properties of 4-chloro-7,7-dimethyl-8-[1-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidin-4-yl]indolo[1,2-a]quinazolin-5-one?
4-chloro-7,7-dimethyl-8-[1-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidin-4-yl]indolo[1,2-a]quinazolin-5-one has a molecular weight of 581.19 g/mol, XLogP of 7.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7,7-dimethyl-8-[1-[2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]piperidin-4-yl]indolo[1,2-a]quinazolin-5-one is sourced from PubChem (CID 171104911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).