methyl 5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridine-2-carboxylate

C34H40N4O4 — CID 66791871

IUPACmethyl 5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridine-2-carboxylate
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4ccc(C(=O)OC)nc4)cc3)C2)nc2ccccc21
InChIInChI=1S/C34H40N4O4/c1-24(20-25-11-13-26(14-12-25)27-15-16-30(35-22-27)34(40)42-3)21-32(39)37-17-6-8-28(23-37)33-36-29-9-4-5-10-31(29)38(33)18-7-19-41-2/h4-5,9-16,22,24,28H,6-8,17-21,23H2,1-3H3/t24-,28-/m1/s1
InChIKeyPPPMVOCDSBGPDT-UFHPHHKVSA-N
MW568.72 g/mol
LogP5.90
Rot. Bonds11

About methyl 5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridine-2-carboxylate

methyl 5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridine-2-carboxylate (PubChem CID 66791871) has the molecular formula C34H40N4O4 and a molecular weight of 568.72 g/mol. Its IUPAC name is methyl 5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridine-2-carboxylate
PubChem CID66791871
Molecular FormulaC34H40N4O4
Molecular Weight568.72 g/mol
Exact Mass568.30
IUPAC Namemethyl 5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridine-2-carboxylate
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4ccc(C(=O)OC)nc4)cc3)C2)nc2ccccc21
InChIInChI=1S/C34H40N4O4/c1-24(20-25-11-13-26(14-12-25)27-15-16-30(35-22-27)34(40)42-3)21-32(39)37-17-6-8-28(23-37)33-36-29-9-4-5-10-31(29)38(33)18-7-19-41-2/h4-5,9-16,22,24,28H,6-8,17-21,23H2,1-3H3/t24-,28-/m1/s1
InChIKeyPPPMVOCDSBGPDT-UFHPHHKVSA-N
XLogP5.90
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridine-2-carboxylate (CID 66791871) is methyl 5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridine-2-carboxylate is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4ccc(C(=O)OC)nc4)cc3)C2)nc2ccccc21.
What is the InChIKey of methyl 5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridine-2-carboxylate?
The InChIKey is PPPMVOCDSBGPDT-UFHPHHKVSA-N. The full InChI is InChI=1S/C34H40N4O4/c1-24(20-25-11-13-26(14-12-25)27-15-16-30(35-22-27)34(40)42-3)21-32(39)37-17-6-8-28(23-37)33-36-29-9-4-5-10-31(29)38(33)18-7-19-41-2/h4-5,9-16,22,24,28H,6-8,17-21,23H2,1-3H3/t24-,28-/m1/s1.
What are the key properties of methyl 5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridine-2-carboxylate?
methyl 5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridine-2-carboxylate has a molecular weight of 568.72 g/mol, XLogP of 5.90, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 66791871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).