3-[1-[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid

C24H26N4O5 — CID 71110159

IUPAC3-[1-[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid
SMILESCc1ccc2nc(-c3ccc(N4CCC(OC5CC(C(=O)O)(C(=O)O)C5)CC4)nc3)[nH]c2c1
InChIInChI=1S/C24H26N4O5/c1-14-2-4-18-19(10-14)27-21(26-18)15-3-5-20(25-13-15)28-8-6-16(7-9-28)33-17-11-24(12-17,22(29)30)23(31)32/h2-5,10,13,16-17H,6-9,11-12H2,1H3,(H,26,27)(H,29,30)(H,31,32)
InChIKeyCLRZCBPZYZRYFH-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.24
Rot. Bonds6

About 3-[1-[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid

3-[1-[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid (PubChem CID 71110159) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-[1-[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name3-[1-[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid
PubChem CID71110159
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name3-[1-[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid
SMILESCc1ccc2nc(-c3ccc(N4CCC(OC5CC(C(=O)O)(C(=O)O)C5)CC4)nc3)[nH]c2c1
InChIInChI=1S/C24H26N4O5/c1-14-2-4-18-19(10-14)27-21(26-18)15-3-5-20(25-13-15)28-8-6-16(7-9-28)33-17-11-24(12-17,22(29)30)23(31)32/h2-5,10,13,16-17H,6-9,11-12H2,1H3,(H,26,27)(H,29,30)(H,31,32)
InChIKeyCLRZCBPZYZRYFH-UHFFFAOYSA-N
XLogP3.24
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Cyclohexanecarboxylic acid, 4-[[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-4-piperidinyl]oxy]-, trans-
CID 71078515
9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]-1-oxa-9-azaspiro[5.5]undecane-3-carboxylic acid
CID 56603115
2-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
CID 56603116
2-[8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid
CID 56603118
2-[(3S)-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid
CID 56603174
2-[(3R)-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]acetic acid
CID 56603175
2-[9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetic acid
CID 56603301
2-[8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl]acetic acid
CID 56603353
3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]-3-azaspiro[5.5]undecane-9-carboxylic acid
CID 68046818
2-[9-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetic acid
CID 68046989
[trans-4-({1-[5-(5,6-difluoro-1H-benzimidazol-2-yl)pyridin-2-yl]piperidin-4-yl}oxy)cyclohexyl]acetic acid
CID 71077940
trans-4-({1-[5-(5-fluoro-1H-benzimidazol-2-yl)pyridin-2-yl]piperidin-4-yl}oxy)cyclohexanecarboxylic acid
CID 71078482

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid?
The IUPAC name of 3-[1-[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid (CID 71110159) is 3-[1-[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid.
What is the SMILES notation for 3-[1-[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid?
The canonical SMILES for 3-[1-[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid is Cc1ccc2nc(-c3ccc(N4CCC(OC5CC(C(=O)O)(C(=O)O)C5)CC4)nc3)[nH]c2c1.
What is the InChIKey of 3-[1-[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid?
The InChIKey is CLRZCBPZYZRYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-14-2-4-18-19(10-14)27-21(26-18)15-3-5-20(25-13-15)28-8-6-16(7-9-28)33-17-11-24(12-17,22(29)30)23(31)32/h2-5,10,13,16-17H,6-9,11-12H2,1H3,(H,26,27)(H,29,30)(H,31,32).
What are the key properties of 3-[1-[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid?
3-[1-[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid has a molecular weight of 450.50 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(6-methyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid is sourced from PubChem (CID 71110159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).