1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one

C36H43N5O4 — CID 66791592

IUPAC1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)n(CCO)c5ccccc54)cc3)C2)nc2ccccc21
InChIInChI=1S/C36H43N5O4/c1-26(23-27-14-16-29(17-15-27)41-33-13-6-5-12-32(33)40(20-21-42)36(41)44)24-34(43)38-18-7-9-28(25-38)35-37-30-10-3-4-11-31(30)39(35)19-8-22-45-2/h3-6,10-17,26,28,42H,7-9,18-25H2,1-2H3/t26-,28-/m1/s1
InChIKeyYSYGOUFLSZMHOQ-IXCJQBJRSA-N
MW609.77 g/mol
LogP5.15
Rot. Bonds12

About 1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one

1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one (PubChem CID 66791592) has the molecular formula C36H43N5O4 and a molecular weight of 609.77 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one
PubChem CID66791592
Molecular FormulaC36H43N5O4
Molecular Weight609.77 g/mol
Exact Mass609.33
IUPAC Name1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)n(CCO)c5ccccc54)cc3)C2)nc2ccccc21
InChIInChI=1S/C36H43N5O4/c1-26(23-27-14-16-29(17-15-27)41-33-13-6-5-12-32(33)40(20-21-42)36(41)44)24-34(43)38-18-7-9-28(25-38)35-37-30-10-3-4-11-31(30)39(35)19-8-22-45-2/h3-6,10-17,26,28,42H,7-9,18-25H2,1-2H3/t26-,28-/m1/s1
InChIKeyYSYGOUFLSZMHOQ-IXCJQBJRSA-N
XLogP5.15
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.77
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one?
The IUPAC name of 1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one (CID 66791592) is 1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)n(CCO)c5ccccc54)cc3)C2)nc2ccccc21.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one?
The InChIKey is YSYGOUFLSZMHOQ-IXCJQBJRSA-N. The full InChI is InChI=1S/C36H43N5O4/c1-26(23-27-14-16-29(17-15-27)41-33-13-6-5-12-32(33)40(20-21-42)36(41)44)24-34(43)38-18-7-9-28(25-38)35-37-30-10-3-4-11-31(30)39(35)19-8-22-45-2/h3-6,10-17,26,28,42H,7-9,18-25H2,1-2H3/t26-,28-/m1/s1.
What are the key properties of 1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one?
1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one has a molecular weight of 609.77 g/mol, XLogP of 5.15, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]benzimidazol-2-one is sourced from PubChem (CID 66791592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).