(12S)-12-[4-(dimethylamino)phenyl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one

C24H26N4O — CID 7371315

IUPAC(12S)-12-[4-(dimethylamino)phenyl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
SMILESCN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C24H26N4O/c1-24(2)13-18-21(20(29)14-24)22(15-9-11-16(12-10-15)27(3)4)28-19-8-6-5-7-17(19)25-23(28)26-18/h5-12,22H,13-14H2,1-4H3,(H,25,26)/t22-/m0/s1
InChIKeyKHNSWXUSKCNVOJ-QFIPXVFZSA-N
MW386.50 g/mol
LogP4.76
Rot. Bonds2

About (12S)-12-[4-(dimethylamino)phenyl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one

(12S)-12-[4-(dimethylamino)phenyl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one (PubChem CID 7371315) has the molecular formula C24H26N4O and a molecular weight of 386.50 g/mol. Its IUPAC name is (12S)-12-[4-(dimethylamino)phenyl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name(12S)-12-[4-(dimethylamino)phenyl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
PubChem CID7371315
Molecular FormulaC24H26N4O
Molecular Weight386.50 g/mol
Exact Mass386.21
IUPAC Name(12S)-12-[4-(dimethylamino)phenyl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
SMILESCN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C24H26N4O/c1-24(2)13-18-21(20(29)14-24)22(15-9-11-16(12-10-15)27(3)4)28-19-8-6-5-7-17(19)25-23(28)26-18/h5-12,22H,13-14H2,1-4H3,(H,25,26)/t22-/m0/s1
InChIKeyKHNSWXUSKCNVOJ-QFIPXVFZSA-N
XLogP4.76
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (12S)-12-[4-(dimethylamino)phenyl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one with MolForge

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Related Compounds

(12S)-12-(4-methoxyphenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 51459840
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
12-(3-bromophenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 24827619
(12S)-3,3-dimethyl-12-(3-nitrophenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 41042312
12-(3-ethoxy-4-hydroxyphenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 2960266
(12S)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 946316
2-[4-(dimethylamino)phenyl]-9-(4-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135685956
(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
(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
2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135666239
(12R)-12-pyridin-4-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 942459
3-(4-chlorophenyl)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 4885696

Frequently Asked Questions

What is the IUPAC name of (12S)-12-[4-(dimethylamino)phenyl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one?
The IUPAC name of (12S)-12-[4-(dimethylamino)phenyl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one (CID 7371315) is (12S)-12-[4-(dimethylamino)phenyl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one.
What is the SMILES notation for (12S)-12-[4-(dimethylamino)phenyl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one?
The canonical SMILES for (12S)-12-[4-(dimethylamino)phenyl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one is CN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc4ccccc4n32)cc1.
What is the InChIKey of (12S)-12-[4-(dimethylamino)phenyl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one?
The InChIKey is KHNSWXUSKCNVOJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26N4O/c1-24(2)13-18-21(20(29)14-24)22(15-9-11-16(12-10-15)27(3)4)28-19-8-6-5-7-17(19)25-23(28)26-18/h5-12,22H,13-14H2,1-4H3,(H,25,26)/t22-/m0/s1.
What are the key properties of (12S)-12-[4-(dimethylamino)phenyl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one?
(12S)-12-[4-(dimethylamino)phenyl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one has a molecular weight of 386.50 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12-[4-(dimethylamino)phenyl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one is sourced from PubChem (CID 7371315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).