(12S)-7-bromo-14-(cyclopropylmethyl)-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one

C32H34BrN5O3 — CID 143576997

IUPAC(12S)-7-bromo-14-(cyclopropylmethyl)-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one
SMILESO=C(C[C@@H]1CCc2cc(Br)c3[nH]ncc3c2CN(CC2CC2)C1=O)N1CCC(c2cc3ccccc3[nH]c2=O)CC1
InChIInChI=1S/C32H34BrN5O3/c33-27-14-21-7-8-23(32(41)38(17-19-5-6-19)18-26(21)25-16-34-36-30(25)27)15-29(39)37-11-9-20(10-12-37)24-13-22-3-1-2-4-28(22)35-31(24)40/h1-4,13-14,16,19-20,23H,5-12,15,17-18H2,(H,34,36)(H,35,40)/t23-/m0/s1
InChIKeySJZOFCBPLHVDLY-QHCPKHFHSA-N
MW616.56 g/mol
LogP5.26
Rot. Bonds5

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

(12S)-7-bromo-14-(cyclopropylmethyl)-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one (PubChem CID 143576997) has the molecular formula C32H34BrN5O3 and a molecular weight of 616.56 g/mol. Its IUPAC name is (12S)-7-bromo-14-(cyclopropylmethyl)-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-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-bromo-14-(cyclopropylmethyl)-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one
PubChem CID143576997
Molecular FormulaC32H34BrN5O3
Molecular Weight616.56 g/mol
Exact Mass615.18
IUPAC Name(12S)-7-bromo-14-(cyclopropylmethyl)-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one
SMILESO=C(C[C@@H]1CCc2cc(Br)c3[nH]ncc3c2CN(CC2CC2)C1=O)N1CCC(c2cc3ccccc3[nH]c2=O)CC1
InChIInChI=1S/C32H34BrN5O3/c33-27-14-21-7-8-23(32(41)38(17-19-5-6-19)18-26(21)25-16-34-36-30(25)27)15-29(39)37-11-9-20(10-12-37)24-13-22-3-1-2-4-28(22)35-31(24)40/h1-4,13-14,16,19-20,23H,5-12,15,17-18H2,(H,34,36)(H,35,40)/t23-/m0/s1
InChIKeySJZOFCBPLHVDLY-QHCPKHFHSA-N
XLogP5.26
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.56
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (12S)-7-bromo-14-(cyclopropylmethyl)-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-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-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
(12R)-7-methyl-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-14-(2,2,2-trifluoroethyl)-4,5,14-triazatetracyclo[7.6.0.02,6.010,12]pentadeca-1(9),2(6),3,7-tetraen-13-one
CID 143576950
(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
N'-[(7R)-4-chloro-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]-N-cyano-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboximidamide
CID 11978656
(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
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-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
(7S)-4-chloro-7-[2-[4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidin-1-yl]-2-oxoethyl]-9-(pyridin-4-ylmethyl)-6,7,9,10-tetrahydro-3H-cyclohepta[e]indazol-8-one
CID 58636583
(2S)-2-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxo-4-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]butanal
CID 143577193
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
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
3-(1-aminopiperidin-4-yl)-1H-quinolin-2-one
CID 71197765

Frequently Asked Questions

What is the IUPAC name of (12S)-7-bromo-14-(cyclopropylmethyl)-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-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-bromo-14-(cyclopropylmethyl)-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one (CID 143576997) is (12S)-7-bromo-14-(cyclopropylmethyl)-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-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-bromo-14-(cyclopropylmethyl)-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-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-bromo-14-(cyclopropylmethyl)-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one is O=C(C[C@@H]1CCc2cc(Br)c3[nH]ncc3c2CN(CC2CC2)C1=O)N1CCC(c2cc3ccccc3[nH]c2=O)CC1.
What is the InChIKey of (12S)-7-bromo-14-(cyclopropylmethyl)-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-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 SJZOFCBPLHVDLY-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H34BrN5O3/c33-27-14-21-7-8-23(32(41)38(17-19-5-6-19)18-26(21)25-16-34-36-30(25)27)15-29(39)37-11-9-20(10-12-37)24-13-22-3-1-2-4-28(22)35-31(24)40/h1-4,13-14,16,19-20,23H,5-12,15,17-18H2,(H,34,36)(H,35,40)/t23-/m0/s1.
What are the key properties of (12S)-7-bromo-14-(cyclopropylmethyl)-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one?
(12S)-7-bromo-14-(cyclopropylmethyl)-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-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 616.56 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-7-bromo-14-(cyclopropylmethyl)-12-[2-oxo-2-[4-(2-oxo-1H-quinolin-3-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 143576997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).