6-ethyl-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinazoline

C31H32N4O — CID 91576055

IUPAC6-ethyl-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinazoline
SMILESCCc1ccc2ncnc(CC3CCOc4ccc(-c5ccc6nc(C)[nH]c6c5)cc4CC3C)c2c1
InChIInChI=1S/C31H32N4O/c1-4-21-5-8-27-26(14-21)29(33-18-32-27)16-22-11-12-36-31-10-7-23(15-25(31)13-19(22)2)24-6-9-28-30(17-24)35-20(3)34-28/h5-10,14-15,17-19,22H,4,11-13,16H2,1-3H3,(H,34,35)
InChIKeyOJDUBQAPLKYBCA-UHFFFAOYSA-N
MW476.62 g/mol
LogP6.86
Rot. Bonds4

About 6-ethyl-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinazoline

6-ethyl-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinazoline (PubChem CID 91576055) has the molecular formula C31H32N4O and a molecular weight of 476.62 g/mol. Its IUPAC name is 6-ethyl-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinazoline.

Molecular Properties

Compound Name6-ethyl-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinazoline
PubChem CID91576055
Molecular FormulaC31H32N4O
Molecular Weight476.62 g/mol
Exact Mass476.26
IUPAC Name6-ethyl-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinazoline
SMILESCCc1ccc2ncnc(CC3CCOc4ccc(-c5ccc6nc(C)[nH]c6c5)cc4CC3C)c2c1
InChIInChI=1S/C31H32N4O/c1-4-21-5-8-27-26(14-21)29(33-18-32-27)16-22-11-12-36-31-10-7-23(15-25(31)13-19(22)2)24-6-9-28-30(17-24)35-20(3)34-28/h5-10,14-15,17-19,22H,4,11-13,16H2,1-3H3,(H,34,35)
InChIKeyOJDUBQAPLKYBCA-UHFFFAOYSA-N
XLogP6.86
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-ethyl-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinazoline with MolForge

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Related Compounds

4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-1H-pyrazolo[3,4-d]pyrimidine
CID 123742855
2-methyl-6-[5-methyl-4-[[6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole
CID 90704749
2-methyl-6-[5-methyl-4-[[6-methyl-5-[(2-methylphenyl)methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole
CID 91256833
N-benzyl-N-methyl-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetamide
CID 123332144
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone
CID 91041389
4-[[5-methyl-8-(2-piperidin-2-yl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline
CID 91221100
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone
CID 91424819
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone
CID 91360022
1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone
CID 91413538
3-[3-(4-fluoro-2-methylphenyl)cycloheptyl]-1-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]butan-2-one
CID 123648562
4-(6-methoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 59586416
4-[[8-(1H-indazol-5-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-2-methylquinazoline
CID 90701646

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinazoline?
The IUPAC name of 6-ethyl-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinazoline (CID 91576055) is 6-ethyl-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinazoline.
What is the SMILES notation for 6-ethyl-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinazoline?
The canonical SMILES for 6-ethyl-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinazoline is CCc1ccc2ncnc(CC3CCOc4ccc(-c5ccc6nc(C)[nH]c6c5)cc4CC3C)c2c1.
What is the InChIKey of 6-ethyl-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinazoline?
The InChIKey is OJDUBQAPLKYBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O/c1-4-21-5-8-27-26(14-21)29(33-18-32-27)16-22-11-12-36-31-10-7-23(15-25(31)13-19(22)2)24-6-9-28-30(17-24)35-20(3)34-28/h5-10,14-15,17-19,22H,4,11-13,16H2,1-3H3,(H,34,35).
What are the key properties of 6-ethyl-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinazoline?
6-ethyl-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinazoline has a molecular weight of 476.62 g/mol, XLogP of 6.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinazoline is sourced from PubChem (CID 91576055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).