(12S)-12-[(4S)-1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one

C35H38N4O — CID 100899627

IUPAC(12S)-12-[(4S)-1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
SMILESC[C@H]1CC(C)(C)N(Cc2ccccc2)c2ccc([C@H]3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc21
InChIInChI=1S/C35H38N4O/c1-22-18-35(4,5)38(21-23-11-7-6-8-12-23)28-16-15-24(17-25(22)28)32-31-27(19-34(2,3)20-30(31)40)37-33-36-26-13-9-10-14-29(26)39(32)33/h6-17,22,32H,18-21H2,1-5H3,(H,36,37)/t22-,32-/m0/s1
InChIKeyFISZGMLXLXEGJB-ICACTRECSA-N
MW530.72 g/mol
LogP7.99
Rot. Bonds3

About (12S)-12-[(4S)-1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one

(12S)-12-[(4S)-1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one (PubChem CID 100899627) has the molecular formula C35H38N4O and a molecular weight of 530.72 g/mol. Its IUPAC name is (12S)-12-[(4S)-1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name(12S)-12-[(4S)-1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
PubChem CID100899627
Molecular FormulaC35H38N4O
Molecular Weight530.72 g/mol
Exact Mass530.30
IUPAC Name(12S)-12-[(4S)-1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
SMILESC[C@H]1CC(C)(C)N(Cc2ccccc2)c2ccc([C@H]3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc21
InChIInChI=1S/C35H38N4O/c1-22-18-35(4,5)38(21-23-11-7-6-8-12-23)28-16-15-24(17-25(22)28)32-31-27(19-34(2,3)20-30(31)40)37-33-36-26-13-9-10-14-29(26)39(32)33/h6-17,22,32H,18-21H2,1-5H3,(H,36,37)/t22-,32-/m0/s1
InChIKeyFISZGMLXLXEGJB-ICACTRECSA-N
XLogP7.99
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.72
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (12S)-12-[(4S)-1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one with MolForge

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Related Compounds

9-(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 91670572
12-(3-bromophenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 24827619
12-[4-[[3,5-bis[[4-(3,3-dimethyl-1-oxo-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-12-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 138981684
(12S)-12-(4-methoxyphenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 51459840
(12S)-12-[4-(dimethylamino)phenyl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 7371315
12-(3-ethoxy-4-hydroxyphenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 2960266
(12S)-3,3-dimethyl-12-(3-nitrophenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 41042312
(12S)-3,3-dimethyl-12-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 27315339
(12S)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 946316
9-(1-benzyl-2,2,4-trimethylquinolin-6-yl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 91670571
1-[(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methyl]-2-phenylhydrazine
CID 169386217
2-benzylsulfanyl-6,6-dimethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3380567

Frequently Asked Questions

What is the IUPAC name of (12S)-12-[(4S)-1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one?
The IUPAC name of (12S)-12-[(4S)-1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one (CID 100899627) is (12S)-12-[(4S)-1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one.
What is the SMILES notation for (12S)-12-[(4S)-1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one?
The canonical SMILES for (12S)-12-[(4S)-1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one is C[C@H]1CC(C)(C)N(Cc2ccccc2)c2ccc([C@H]3C4=C(CC(C)(C)CC4=O)Nc4nc5ccccc5n43)cc21.
What is the InChIKey of (12S)-12-[(4S)-1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one?
The InChIKey is FISZGMLXLXEGJB-ICACTRECSA-N. The full InChI is InChI=1S/C35H38N4O/c1-22-18-35(4,5)38(21-23-11-7-6-8-12-23)28-16-15-24(17-25(22)28)32-31-27(19-34(2,3)20-30(31)40)37-33-36-26-13-9-10-14-29(26)39(32)33/h6-17,22,32H,18-21H2,1-5H3,(H,36,37)/t22-,32-/m0/s1.
What are the key properties of (12S)-12-[(4S)-1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one?
(12S)-12-[(4S)-1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one has a molecular weight of 530.72 g/mol, XLogP of 7.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12-[(4S)-1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one is sourced from PubChem (CID 100899627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).