tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate

C29H30N4O4 — CID 59326866

IUPACtert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C29H30N4O4/c1-29(2,3)37-28(35)33-17-14-19(15-18-33)22-7-6-16-30-27(22)36-21-12-10-20(11-13-21)25(34)26-31-23-8-4-5-9-24(23)32-26/h4-13,16,19H,14-15,17-18H2,1-3H3,(H,31,32)
InChIKeyKEBUZHTZZIVXKI-UHFFFAOYSA-N
MW498.58 g/mol
LogP6.10
Rot. Bonds5

About tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 59326866) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate
PubChem CID59326866
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Nametert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C29H30N4O4/c1-29(2,3)37-28(35)33-17-14-19(15-18-33)22-7-6-16-30-27(22)36-21-12-10-20(11-13-21)25(34)26-31-23-8-4-5-9-24(23)32-26/h4-13,16,19H,14-15,17-18H2,1-3H3,(H,31,32)
InChIKeyKEBUZHTZZIVXKI-UHFFFAOYSA-N
XLogP6.10
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate (CID 59326866) is tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is KEBUZHTZZIVXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-29(2,3)37-28(35)33-17-14-19(15-18-33)22-7-6-16-30-27(22)36-21-12-10-20(11-13-21)25(34)26-31-23-8-4-5-9-24(23)32-26/h4-13,16,19H,14-15,17-18H2,1-3H3,(H,31,32).
What are the key properties of tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 59326866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).