3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-5,6-dimethyl-1H-benzimidazol-2-one

About 3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-5,6-dimethyl-1H-benzimidazol-2-one

3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-5,6-dimethyl-1H-benzimidazol-2-one (PubChem CID 66791646) has the molecular formula C36H43N5O3 and a molecular weight of 593.77 g/mol. Its IUPAC name is 3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-5,6-dimethyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name	3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-5,6-dimethyl-1H-benzimidazol-2-one
PubChem CID	66791646
Molecular Formula	C36H43N5O3
Molecular Weight	593.77 g/mol
Exact Mass	593.34
IUPAC Name	3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-5,6-dimethyl-1H-benzimidazol-2-one
SMILES	COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)[nH]c5cc(C)c(C)cc54)cc3)C2)nc2ccccc21
InChI	InChI=1S/C36H43N5O3/c1-24(19-27-12-14-29(15-13-27)41-33-22-26(3)25(2)21-31(33)38-36(41)43)20-34(42)39-16-7-9-28(23-39)35-37-30-10-5-6-11-32(30)40(35)17-8-18-44-4/h5-6,10-15,21-22,24,28H,7-9,16-20,23H2,1-4H3,(H,38,43)/t24-,28-/m1/s1
InChIKey	POOXBQKPTNDYTF-UFHPHHKVSA-N
XLogP	6.30
TPSA	85.15 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-5,6-dimethyl-1H-benzimidazol-2-one?

The IUPAC name of 3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-5,6-dimethyl-1H-benzimidazol-2-one (CID 66791646) is 3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-5,6-dimethyl-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-5,6-dimethyl-1H-benzimidazol-2-one?

The canonical SMILES for 3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-5,6-dimethyl-1H-benzimidazol-2-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-n4c(=O)[nH]c5cc(C)c(C)cc54)cc3)C2)nc2ccccc21.

What is the InChIKey of 3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-5,6-dimethyl-1H-benzimidazol-2-one?

The InChIKey is POOXBQKPTNDYTF-UFHPHHKVSA-N. The full InChI is InChI=1S/C36H43N5O3/c1-24(19-27-12-14-29(15-13-27)41-33-22-26(3)25(2)21-31(33)38-36(41)43)20-34(42)39-16-7-9-28(23-39)35-37-30-10-5-6-11-32(30)40(35)17-8-18-44-4/h5-6,10-15,21-22,24,28H,7-9,16-20,23H2,1-4H3,(H,38,43)/t24-,28-/m1/s1.

What are the key properties of 3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-5,6-dimethyl-1H-benzimidazol-2-one?

3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-5,6-dimethyl-1H-benzimidazol-2-one has a molecular weight of 593.77 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2R)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-2-methyl-4-oxobutyl]phenyl]-5,6-dimethyl-1H-benzimidazol-2-one is sourced from PubChem (CID 66791646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).