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

C34H36N4O — CID 91221100

IUPAC4-[[5-methyl-8-(2-piperidin-2-yl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline
SMILESCC1Cc2cc(-c3ccc4nc(C5CCCCN5)[nH]c4c3)ccc2OCCC1Cc1ccnc2ccccc12
InChIInChI=1S/C34H36N4O/c1-22-18-27-20-24(25-9-11-30-32(21-25)38-34(37-30)31-8-4-5-15-35-31)10-12-33(27)39-17-14-23(22)19-26-13-16-36-29-7-3-2-6-28(26)29/h2-3,6-7,9-13,16,20-23,31,35H,4-5,8,14-15,17-19H2,1H3,(H,37,38)
InChIKeyCJCBVXOHCJCSDC-UHFFFAOYSA-N
MW516.69 g/mol
LogP7.41
Rot. Bonds4

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

4-[[5-methyl-8-(2-piperidin-2-yl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline (PubChem CID 91221100) has the molecular formula C34H36N4O and a molecular weight of 516.69 g/mol. Its IUPAC name is 4-[[5-methyl-8-(2-piperidin-2-yl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline.

Molecular Properties

Compound Name4-[[5-methyl-8-(2-piperidin-2-yl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline
PubChem CID91221100
Molecular FormulaC34H36N4O
Molecular Weight516.69 g/mol
Exact Mass516.29
IUPAC Name4-[[5-methyl-8-(2-piperidin-2-yl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline
SMILESCC1Cc2cc(-c3ccc4nc(C5CCCCN5)[nH]c4c3)ccc2OCCC1Cc1ccnc2ccccc12
InChIInChI=1S/C34H36N4O/c1-22-18-27-20-24(25-9-11-30-32(21-25)38-34(37-30)31-8-4-5-15-35-31)10-12-33(27)39-17-14-23(22)19-26-13-16-36-29-7-3-2-6-28(26)29/h2-3,6-7,9-13,16,20-23,31,35H,4-5,8,14-15,17-19H2,1H3,(H,37,38)
InChIKeyCJCBVXOHCJCSDC-UHFFFAOYSA-N
XLogP7.41
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

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
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
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
6-pyridin-4-yl-2-pyrrolidin-2-yl-1H-benzimidazole
CID 67062568
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
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
2,3-bis(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)quinoline
CID 175282242
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
2-[(2S)-pyrrolidin-2-yl]-6-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazole
CID 59450040
2-[(2S)-pyrrolidin-2-yl]-6-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-benzimidazole
CID 66982264
6-[6-(2-cyclopentyl-3H-indol-5-yl)naphthalen-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
CID 58498768
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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-8-(2-piperidin-2-yl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline?
The IUPAC name of 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) is 4-[[5-methyl-8-(2-piperidin-2-yl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline.
What is the SMILES notation for 4-[[5-methyl-8-(2-piperidin-2-yl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline?
The canonical SMILES for 4-[[5-methyl-8-(2-piperidin-2-yl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline is CC1Cc2cc(-c3ccc4nc(C5CCCCN5)[nH]c4c3)ccc2OCCC1Cc1ccnc2ccccc12.
What is the InChIKey of 4-[[5-methyl-8-(2-piperidin-2-yl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline?
The InChIKey is CJCBVXOHCJCSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O/c1-22-18-27-20-24(25-9-11-30-32(21-25)38-34(37-30)31-8-4-5-15-35-31)10-12-33(27)39-17-14-23(22)19-26-13-16-36-29-7-3-2-6-28(26)29/h2-3,6-7,9-13,16,20-23,31,35H,4-5,8,14-15,17-19H2,1H3,(H,37,38).
What are the key properties of 4-[[5-methyl-8-(2-piperidin-2-yl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline?
4-[[5-methyl-8-(2-piperidin-2-yl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline has a molecular weight of 516.69 g/mol, XLogP of 7.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-8-(2-piperidin-2-yl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline is sourced from PubChem (CID 91221100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).