(12S)-3,3-dimethyl-12-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one

C32H29N5O — CID 27315339

IUPAC(12S)-3,3-dimethyl-12-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C32H29N5O/c1-20-13-15-21(16-14-20)29-23(19-36(35-29)22-9-5-4-6-10-22)30-28-25(17-32(2,3)18-27(28)38)34-31-33-24-11-7-8-12-26(24)37(30)31/h4-16,19,30H,17-18H2,1-3H3,(H,33,34)/t30-/m0/s1
InChIKeyZNVIMQWBLTVXMP-PMERELPUSA-N
MW499.62 g/mol
LogP6.86
Rot. Bonds3

About (12S)-3,3-dimethyl-12-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one

(12S)-3,3-dimethyl-12-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one (PubChem CID 27315339) has the molecular formula C32H29N5O and a molecular weight of 499.62 g/mol. Its IUPAC name is (12S)-3,3-dimethyl-12-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one.

Molecular Properties

Compound Name(12S)-3,3-dimethyl-12-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
PubChem CID27315339
Molecular FormulaC32H29N5O
Molecular Weight499.62 g/mol
Exact Mass499.24
IUPAC Name(12S)-3,3-dimethyl-12-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C32H29N5O/c1-20-13-15-21(16-14-20)29-23(19-36(35-29)22-9-5-4-6-10-22)30-28-25(17-32(2,3)18-27(28)38)34-31-33-24-11-7-8-12-26(24)37(30)31/h4-16,19,30H,17-18H2,1-3H3,(H,33,34)/t30-/m0/s1
InChIKeyZNVIMQWBLTVXMP-PMERELPUSA-N
XLogP6.86
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(12S)-12-[4-(dimethylamino)phenyl]-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 7371315
12-(3-bromophenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 24827619
(12S)-12-(4-methoxyphenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 51459840
(12S)-3,3-dimethyl-12-(3-nitrophenyl)-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 41042312
(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)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 946316
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-ethoxy-4-hydroxyphenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 2960266
4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 5019552
3-(4-chlorophenyl)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 4885696
(9R)-9-(3,5-dimethyl-1-phenylpyrazol-4-yl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135680116
2-(4-hydroxyphenyl)-6,6-dimethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135699921

Frequently Asked Questions

What is the IUPAC name of (12S)-3,3-dimethyl-12-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one?
The IUPAC name of (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) is (12S)-3,3-dimethyl-12-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one.
What is the SMILES notation for (12S)-3,3-dimethyl-12-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one?
The canonical SMILES for (12S)-3,3-dimethyl-12-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one is Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc4ccccc4n32)cc1.
What is the InChIKey of (12S)-3,3-dimethyl-12-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one?
The InChIKey is ZNVIMQWBLTVXMP-PMERELPUSA-N. The full InChI is InChI=1S/C32H29N5O/c1-20-13-15-21(16-14-20)29-23(19-36(35-29)22-9-5-4-6-10-22)30-28-25(17-32(2,3)18-27(28)38)34-31-33-24-11-7-8-12-26(24)37(30)31/h4-16,19,30H,17-18H2,1-3H3,(H,33,34)/t30-/m0/s1.
What are the key properties of (12S)-3,3-dimethyl-12-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one?
(12S)-3,3-dimethyl-12-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one has a molecular weight of 499.62 g/mol, XLogP of 6.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-3,3-dimethyl-12-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one is sourced from PubChem (CID 27315339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).