(12S)-7-chloro-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one

C33H40ClN5O3 — CID 143228188

IUPAC(12S)-7-chloro-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one
SMILESCC(C)(C)CN1Cc2c(cc(Cl)c3[nH]ncc23)CC[C@@H](CC(=O)N2CCC(N3Cc4ccccc4CC3=O)CC2)C1=O
InChIInChI=1S/C33H40ClN5O3/c1-33(2,3)20-38-19-27-22(14-28(34)31-26(27)17-35-36-31)8-9-23(32(38)42)16-29(40)37-12-10-25(11-13-37)39-18-24-7-5-4-6-21(24)15-30(39)41/h4-7,14,17,23,25H,8-13,15-16,18-20H2,1-3H3,(H,35,36)/t23-/m0/s1
InChIKeyFRWPGBJHLGOZND-QHCPKHFHSA-N
MW590.17 g/mol
LogP5.12
Rot. Bonds4

About (12S)-7-chloro-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one

(12S)-7-chloro-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one (PubChem CID 143228188) has the molecular formula C33H40ClN5O3 and a molecular weight of 590.17 g/mol. Its IUPAC name is (12S)-7-chloro-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one.

Molecular Properties

Compound Name(12S)-7-chloro-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one
PubChem CID143228188
Molecular FormulaC33H40ClN5O3
Molecular Weight590.17 g/mol
Exact Mass589.28
IUPAC Name(12S)-7-chloro-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one
SMILESCC(C)(C)CN1Cc2c(cc(Cl)c3[nH]ncc23)CC[C@@H](CC(=O)N2CCC(N3Cc4ccccc4CC3=O)CC2)C1=O
InChIInChI=1S/C33H40ClN5O3/c1-33(2,3)20-38-19-27-22(14-28(34)31-26(27)17-35-36-31)8-9-23(32(38)42)16-29(40)37-12-10-25(11-13-37)39-18-24-7-5-4-6-21(24)15-30(39)41/h4-7,14,17,23,25H,8-13,15-16,18-20H2,1-3H3,(H,35,36)/t23-/m0/s1
InChIKeyFRWPGBJHLGOZND-QHCPKHFHSA-N
XLogP5.12
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.17
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (12S)-7-chloro-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one with MolForge

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Related Compounds

(12S)-7-chloro-12-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one
CID 154557105
3-[1-[2-[(7S)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetyl]piperidin-4-yl]-1-phenylimidazolidine-2,4-dione
CID 11978315
(12S)-7-chloro-12-[2-[4-[3-(2-fluorophenyl)-2-oxoimidazol-1-yl]piperidin-1-yl]-2-oxoethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one
CID 162554341
4-chloro-9-(2,2-dimethylpropyl)-7-[2-[4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidin-1-yl]-2-oxoethyl]-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
CID 66686521
(12S)-7-bromo-14-(2,2-dimethylpropyl)-12-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one
CID 143228091
N-[(7R)-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]-4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidine-1-carboxamide
CID 59731868
(7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
CID 11979245
4-chloro-7-[2-[4-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)piperidin-1-yl]-2-oxoethyl]-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
CID 91521446
dipotassium;methyl 2-[(7S)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate;carbonate
CID 159745409
4-chloro-7-[2-oxo-2-[4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
CID 68825527
N-[(7R)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-4-(3-methoxynaphthalen-2-yl)piperidine-1-carboxamide
CID 59006351
2-[4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid
CID 68892316

Frequently Asked Questions

What is the IUPAC name of (12S)-7-chloro-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one?
The IUPAC name of (12S)-7-chloro-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one (CID 143228188) is (12S)-7-chloro-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one.
What is the SMILES notation for (12S)-7-chloro-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one?
The canonical SMILES for (12S)-7-chloro-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one is CC(C)(C)CN1Cc2c(cc(Cl)c3[nH]ncc23)CC[C@@H](CC(=O)N2CCC(N3Cc4ccccc4CC3=O)CC2)C1=O.
What is the InChIKey of (12S)-7-chloro-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one?
The InChIKey is FRWPGBJHLGOZND-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H40ClN5O3/c1-33(2,3)20-38-19-27-22(14-28(34)31-26(27)17-35-36-31)8-9-23(32(38)42)16-29(40)37-12-10-25(11-13-37)39-18-24-7-5-4-6-21(24)15-30(39)41/h4-7,14,17,23,25H,8-13,15-16,18-20H2,1-3H3,(H,35,36)/t23-/m0/s1.
What are the key properties of (12S)-7-chloro-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one?
(12S)-7-chloro-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one has a molecular weight of 590.17 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-7-chloro-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one is sourced from PubChem (CID 143228188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).