3-(4-propan-2-ylphenyl)spiro[2,3,4,5-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one

C28H31N3O — CID 4893256

IUPAC3-(4-propan-2-ylphenyl)spiro[2,3,4,5-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one
SMILESCC(C)c1ccc(C2CC(=O)C3=C(C2)Nc2nc4ccccc4n2C32CCCCC2)cc1
InChIInChI=1S/C28H31N3O/c1-18(2)19-10-12-20(13-11-19)21-16-23-26(25(32)17-21)28(14-6-3-7-15-28)31-24-9-5-4-8-22(24)29-27(31)30-23/h4-5,8-13,18,21H,3,6-7,14-17H2,1-2H3,(H,29,30)
InChIKeyNDGNIDFAZRZMQA-UHFFFAOYSA-N
MW425.58 g/mol
LogP6.65
Rot. Bonds2

About 3-(4-propan-2-ylphenyl)spiro[2,3,4,5-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one

3-(4-propan-2-ylphenyl)spiro[2,3,4,5-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one (PubChem CID 4893256) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is 3-(4-propan-2-ylphenyl)spiro[2,3,4,5-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name3-(4-propan-2-ylphenyl)spiro[2,3,4,5-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one
PubChem CID4893256
Molecular FormulaC28H31N3O
Molecular Weight425.58 g/mol
Exact Mass425.25
IUPAC Name3-(4-propan-2-ylphenyl)spiro[2,3,4,5-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one
SMILESCC(C)c1ccc(C2CC(=O)C3=C(C2)Nc2nc4ccccc4n2C32CCCCC2)cc1
InChIInChI=1S/C28H31N3O/c1-18(2)19-10-12-20(13-11-19)21-16-23-26(25(32)17-21)28(14-6-3-7-15-28)31-24-9-5-4-8-22(24)29-27(31)30-23/h4-5,8-13,18,21H,3,6-7,14-17H2,1-2H3,(H,29,30)
InChIKeyNDGNIDFAZRZMQA-UHFFFAOYSA-N
XLogP6.65
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,12R)-12-phenyl-3-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 41118005
3-(2,4-dimethoxyphenyl)-12-(4-propan-2-ylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 4859663
3-(4-chlorophenyl)-12-(4-methylphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 4885696
(3R,12aR)-3-phenylspiro[2,3,5,12a-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one
CID 7006238
(6S,9R)-6-(4-propan-2-ylphenyl)-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611420
9-phenyl-6-(4-propan-2-ylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3713196
9-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 5021586
(3R,12R)-3-(4-methoxyphenyl)-12-thiophen-2-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 40589585
(3R,12S)-12-(3-chlorophenyl)-3-(4-methoxyphenyl)-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 41117995
(3R,12S)-3-(4-chlorophenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 40983862
9-(4-propan-2-yloxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064773
(3S,12S)-3-(4-methoxyphenyl)-12-pyridin-3-yl-3,4,5,12-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 1259086

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylphenyl)spiro[2,3,4,5-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one?
The IUPAC name of 3-(4-propan-2-ylphenyl)spiro[2,3,4,5-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one (CID 4893256) is 3-(4-propan-2-ylphenyl)spiro[2,3,4,5-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one.
What is the SMILES notation for 3-(4-propan-2-ylphenyl)spiro[2,3,4,5-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one?
The canonical SMILES for 3-(4-propan-2-ylphenyl)spiro[2,3,4,5-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one is CC(C)c1ccc(C2CC(=O)C3=C(C2)Nc2nc4ccccc4n2C32CCCCC2)cc1.
What is the InChIKey of 3-(4-propan-2-ylphenyl)spiro[2,3,4,5-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one?
The InChIKey is NDGNIDFAZRZMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O/c1-18(2)19-10-12-20(13-11-19)21-16-23-26(25(32)17-21)28(14-6-3-7-15-28)31-24-9-5-4-8-22(24)29-27(31)30-23/h4-5,8-13,18,21H,3,6-7,14-17H2,1-2H3,(H,29,30).
What are the key properties of 3-(4-propan-2-ylphenyl)spiro[2,3,4,5-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one?
3-(4-propan-2-ylphenyl)spiro[2,3,4,5-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one has a molecular weight of 425.58 g/mol, XLogP of 6.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-ylphenyl)spiro[2,3,4,5-tetrahydrobenzimidazolo[2,1-b]quinazoline-12,1'-cyclohexane]-1-one is sourced from PubChem (CID 4893256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).