7-(2-chlorophenyl)-12-[[1-(2-ethylbutyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one

C31H34ClN7O — CID 121331797

IUPAC7-(2-chlorophenyl)-12-[[1-(2-ethylbutyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
SMILESCCC(CC)CC1NCC(C)(C)c2ccc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)cc21
InChIInChI=1S/C31H34ClN7O/c1-5-19(6-2)15-25-21-16-20(11-12-23(21)31(3,4)18-35-25)36-29-34-17-22-27(37-29)38-14-13-33-30(38)39(28(22)40)26-10-8-7-9-24(26)32/h7-14,16-17,19,25,35H,5-6,15,18H2,1-4H3,(H,34,36,37)
InChIKeyAKGOULGHNMYUJX-UHFFFAOYSA-N
MW556.11 g/mol
LogP6.57
Rot. Bonds7

About 7-(2-chlorophenyl)-12-[[1-(2-ethylbutyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one

7-(2-chlorophenyl)-12-[[1-(2-ethylbutyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one (PubChem CID 121331797) has the molecular formula C31H34ClN7O and a molecular weight of 556.11 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-12-[[1-(2-ethylbutyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one.

Molecular Properties

Compound Name7-(2-chlorophenyl)-12-[[1-(2-ethylbutyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
PubChem CID121331797
Molecular FormulaC31H34ClN7O
Molecular Weight556.11 g/mol
Exact Mass555.25
IUPAC Name7-(2-chlorophenyl)-12-[[1-(2-ethylbutyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
SMILESCCC(CC)CC1NCC(C)(C)c2ccc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)cc21
InChIInChI=1S/C31H34ClN7O/c1-5-19(6-2)15-25-21-16-20(11-12-23(21)31(3,4)18-35-25)36-29-34-17-22-27(37-29)38-14-13-33-30(38)39(28(22)40)26-10-8-7-9-24(26)32/h7-14,16-17,19,25,35H,5-6,15,18H2,1-4H3,(H,34,36,37)
InChIKeyAKGOULGHNMYUJX-UHFFFAOYSA-N
XLogP6.57
TPSA89.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.11
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-(2-chlorophenyl)-12-[[1-(2-ethylbutyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one with MolForge

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Related Compounds

7-(2-chloro-6-fluorophenyl)-12-[[2-(2-fluoroethyl)-4,4-dimethyl-1,3-dihydroisoquinolin-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
CID 88868154
7-(2-chlorophenyl)-12-[[5-(2-ethylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
CID 121331798
7-(2-chloro-6-fluorophenyl)-12-[[2-(2,2-difluoroethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
CID 88868120
12-[4-(chloromethyl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
CID 176630106
3-(2-chlorophenyl)-1-ethyl-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 46239512
6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-2-ethyl-1-[6-[1-(fluoromethyl)cyclopropyl]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
CID 155709256
3-(2,6-dichlorophenyl)-1-methyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 58289952
1-(2-tert-butyl-4-pyridinyl)-6-[(1,1-dimethyl-2,3-dihydroisoindol-5-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 138553648
2-ethyl-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 142557305
1-(6-tert-butyl-2-pyridinyl)-6-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 138537232
6-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]-1-[6-(2-oxo-1-pyridinyl)-2-pyridinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 42602863
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 175029269

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-12-[[1-(2-ethylbutyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one?
The IUPAC name of 7-(2-chlorophenyl)-12-[[1-(2-ethylbutyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one (CID 121331797) is 7-(2-chlorophenyl)-12-[[1-(2-ethylbutyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one.
What is the SMILES notation for 7-(2-chlorophenyl)-12-[[1-(2-ethylbutyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one?
The canonical SMILES for 7-(2-chlorophenyl)-12-[[1-(2-ethylbutyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one is CCC(CC)CC1NCC(C)(C)c2ccc(Nc3ncc4c(=O)n(-c5ccccc5Cl)c5nccn5c4n3)cc21.
What is the InChIKey of 7-(2-chlorophenyl)-12-[[1-(2-ethylbutyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one?
The InChIKey is AKGOULGHNMYUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN7O/c1-5-19(6-2)15-25-21-16-20(11-12-23(21)31(3,4)18-35-25)36-29-34-17-22-27(37-29)38-14-13-33-30(38)39(28(22)40)26-10-8-7-9-24(26)32/h7-14,16-17,19,25,35H,5-6,15,18H2,1-4H3,(H,34,36,37).
What are the key properties of 7-(2-chlorophenyl)-12-[[1-(2-ethylbutyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one?
7-(2-chlorophenyl)-12-[[1-(2-ethylbutyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one has a molecular weight of 556.11 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-12-[[1-(2-ethylbutyl)-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl]amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one is sourced from PubChem (CID 121331797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).