2-[[4-[[2-chloro-4-(oxetan-3-yl)phenyl]methoxy]-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C35H37ClN4O6 — CID 167273762

IUPAC2-[[4-[[2-chloro-4-(oxetan-3-yl)phenyl]methoxy]-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC4c5nc(OCc6ccc(C7COC7)cc6Cl)ccc5COCC4C3)n(CC3CCO3)c2c1
InChIInChI=1S/C35H37ClN4O6/c36-29-11-21(26-18-44-19-26)1-2-23(29)20-46-33-6-4-24-16-43-17-25-13-39(9-7-28(25)34(24)38-33)15-32-37-30-5-3-22(35(41)42)12-31(30)40(32)14-27-8-10-45-27/h1-6,11-12,25-28H,7-10,13-20H2,(H,41,42)
InChIKeyILKFDIBYZYVOIM-UHFFFAOYSA-N
MW645.16 g/mol
LogP5.40
Rot. Bonds9

About 2-[[4-[[2-chloro-4-(oxetan-3-yl)phenyl]methoxy]-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[[2-chloro-4-(oxetan-3-yl)phenyl]methoxy]-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 167273762) has the molecular formula C35H37ClN4O6 and a molecular weight of 645.16 g/mol. Its IUPAC name is 2-[[4-[[2-chloro-4-(oxetan-3-yl)phenyl]methoxy]-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[[2-chloro-4-(oxetan-3-yl)phenyl]methoxy]-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID167273762
Molecular FormulaC35H37ClN4O6
Molecular Weight645.16 g/mol
Exact Mass644.24
IUPAC Name2-[[4-[[2-chloro-4-(oxetan-3-yl)phenyl]methoxy]-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC4c5nc(OCc6ccc(C7COC7)cc6Cl)ccc5COCC4C3)n(CC3CCO3)c2c1
InChIInChI=1S/C35H37ClN4O6/c36-29-11-21(26-18-44-19-26)1-2-23(29)20-46-33-6-4-24-16-43-17-25-13-39(9-7-28(25)34(24)38-33)15-32-37-30-5-3-22(35(41)42)12-31(30)40(32)14-27-8-10-45-27/h1-6,11-12,25-28H,7-10,13-20H2,(H,41,42)
InChIKeyILKFDIBYZYVOIM-UHFFFAOYSA-N
XLogP5.40
TPSA108.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.16
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[[2-chloro-4-(oxetan-3-yl)phenyl]methoxy]-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

2-[[4-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 167273136
[2-[[4-[[2-chloro-4-(oxetan-3-yl)phenyl]methoxy]-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate
CID 171424211
[2-[[4-[[2-fluoro-4-(oxetan-3-yl)phenyl]methoxy]-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl] formate
CID 171470589
2-[[4-[(5-acetyl-3-chlorothiophen-2-yl)methoxy]-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 174332120
2-[[4-[[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164601747
2-[[(3R)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166113994
2-(3-azabicyclo[4.1.0]heptan-3-ylmethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;2-[(4-chloro-2-fluorophenyl)methoxy]pyridine
CID 162737978
2-[[4-[6-[(4-chloroquinolin-8-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 163230950
2-[[7-[(2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167432025
2-[[4-[6-[(5-chloro-1,3-thiazol-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737686
2-[[4-[6-[(2,4-difluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 134611146
2-[[4-[6-[(3-chloropyrazolo[1,5-a]pyridin-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175576440

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-chloro-4-(oxetan-3-yl)phenyl]methoxy]-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[[2-chloro-4-(oxetan-3-yl)phenyl]methoxy]-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 167273762) is 2-[[4-[[2-chloro-4-(oxetan-3-yl)phenyl]methoxy]-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[[2-chloro-4-(oxetan-3-yl)phenyl]methoxy]-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[[2-chloro-4-(oxetan-3-yl)phenyl]methoxy]-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC4c5nc(OCc6ccc(C7COC7)cc6Cl)ccc5COCC4C3)n(CC3CCO3)c2c1.
What is the InChIKey of 2-[[4-[[2-chloro-4-(oxetan-3-yl)phenyl]methoxy]-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is ILKFDIBYZYVOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClN4O6/c36-29-11-21(26-18-44-19-26)1-2-23(29)20-46-33-6-4-24-16-43-17-25-13-39(9-7-28(25)34(24)38-33)15-32-37-30-5-3-22(35(41)42)12-31(30)40(32)14-27-8-10-45-27/h1-6,11-12,25-28H,7-10,13-20H2,(H,41,42).
What are the key properties of 2-[[4-[[2-chloro-4-(oxetan-3-yl)phenyl]methoxy]-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
2-[[4-[[2-chloro-4-(oxetan-3-yl)phenyl]methoxy]-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 645.16 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-chloro-4-(oxetan-3-yl)phenyl]methoxy]-9-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167273762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).