4-[7-[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline

C29H34F3N5O2S — CID 168925044

IUPAC4-[7-[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline
SMILESCCS(=O)(=O)N1CCc2cc(CN3CCC4(CC3)CN(c3ncnc5ccc(CC(F)(F)F)cc35)C4)ccc2C1
InChIInChI=1S/C29H34F3N5O2S/c1-2-40(38,39)37-10-7-23-13-22(3-5-24(23)17-37)16-35-11-8-28(9-12-35)18-36(19-28)27-25-14-21(15-29(30,31)32)4-6-26(25)33-20-34-27/h3-6,13-14,20H,2,7-12,15-19H2,1H3
InChIKeyBHXAYCHDAKUALC-UHFFFAOYSA-N
MW573.69 g/mol
LogP4.54
Rot. Bonds6

About 4-[7-[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline

4-[7-[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline (PubChem CID 168925044) has the molecular formula C29H34F3N5O2S and a molecular weight of 573.69 g/mol. Its IUPAC name is 4-[7-[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline.

Molecular Properties

Compound Name4-[7-[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline
PubChem CID168925044
Molecular FormulaC29H34F3N5O2S
Molecular Weight573.69 g/mol
Exact Mass573.24
IUPAC Name4-[7-[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline
SMILESCCS(=O)(=O)N1CCc2cc(CN3CCC4(CC3)CN(c3ncnc5ccc(CC(F)(F)F)cc35)C4)ccc2C1
InChIInChI=1S/C29H34F3N5O2S/c1-2-40(38,39)37-10-7-23-13-22(3-5-24(23)17-37)16-35-11-8-28(9-12-35)18-36(19-28)27-25-14-21(15-29(30,31)32)4-6-26(25)33-20-34-27/h3-6,13-14,20H,2,7-12,15-19H2,1H3
InChIKeyBHXAYCHDAKUALC-UHFFFAOYSA-N
XLogP4.54
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[7-[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline with MolForge

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Related Compounds

4-[7-[(4-nitrophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline
CID 168925017
4-[7-(1H-indol-5-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline
CID 168924986
(8R)-6-(2-methoxyethyl)-3,3-dioxo-13-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-2-oxa-3λ6-thia-6-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-ol
CID 176646556
4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1H-indole-2-carbonitrile;hydrochloride
CID 175892790
N-[4-[[3-[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide
CID 168925021
1-[2-(4-ethylsulfinylpiperazin-1-yl)propyl]-4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile
CID 176734128
4-[7-[(1-methylindol-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 150092643
N-[2-chloro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]methanesulfonamide
CID 167314600
4-[7-(3H-inden-5-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 158243966
butyl 2-[6-(trifluoromethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 175893129
N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]aniline
CID 129301536
5-[[6-methyl-2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile
CID 176729299

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline?
The IUPAC name of 4-[7-[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline (CID 168925044) is 4-[7-[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline.
What is the SMILES notation for 4-[7-[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline?
The canonical SMILES for 4-[7-[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline is CCS(=O)(=O)N1CCc2cc(CN3CCC4(CC3)CN(c3ncnc5ccc(CC(F)(F)F)cc35)C4)ccc2C1.
What is the InChIKey of 4-[7-[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline?
The InChIKey is BHXAYCHDAKUALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O2S/c1-2-40(38,39)37-10-7-23-13-22(3-5-24(23)17-37)16-35-11-8-28(9-12-35)18-36(19-28)27-25-14-21(15-29(30,31)32)4-6-26(25)33-20-34-27/h3-6,13-14,20H,2,7-12,15-19H2,1H3.
What are the key properties of 4-[7-[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline?
4-[7-[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline has a molecular weight of 573.69 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline is sourced from PubChem (CID 168925044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).