(3R)-4-[4-(2,3-dimethylimidazol-4-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one

C32H41N5O2 — CID 66791537

IUPAC(3R)-4-[4-(2,3-dimethylimidazol-4-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4cnc(C)n4C)cc3)C2)nc2ccccc21
InChIInChI=1S/C32H41N5O2/c1-23(19-25-12-14-26(15-13-25)30-21-33-24(2)35(30)3)20-31(38)36-16-7-9-27(22-36)32-34-28-10-5-6-11-29(28)37(32)17-8-18-39-4/h5-6,10-15,21,23,27H,7-9,16-20,22H2,1-4H3/t23-,27-/m1/s1
InChIKeyCUQOUVKGNSSFTP-YIXXDRMTSA-N
MW527.71 g/mol
LogP5.76
Rot. Bonds10

About (3R)-4-[4-(2,3-dimethylimidazol-4-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one

(3R)-4-[4-(2,3-dimethylimidazol-4-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 66791537) has the molecular formula C32H41N5O2 and a molecular weight of 527.71 g/mol. Its IUPAC name is (3R)-4-[4-(2,3-dimethylimidazol-4-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(3R)-4-[4-(2,3-dimethylimidazol-4-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID66791537
Molecular FormulaC32H41N5O2
Molecular Weight527.71 g/mol
Exact Mass527.33
IUPAC Name(3R)-4-[4-(2,3-dimethylimidazol-4-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4cnc(C)n4C)cc3)C2)nc2ccccc21
InChIInChI=1S/C32H41N5O2/c1-23(19-25-12-14-26(15-13-25)30-21-33-24(2)35(30)3)20-31(38)36-16-7-9-27(22-36)32-34-28-10-5-6-11-29(28)37(32)17-8-18-39-4/h5-6,10-15,21,23,27H,7-9,16-20,22H2,1-4H3/t23-,27-/m1/s1
InChIKeyCUQOUVKGNSSFTP-YIXXDRMTSA-N
XLogP5.76
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (3R)-4-[4-(2,3-dimethylimidazol-4-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (3R)-4-[4-(2,3-dimethylimidazol-4-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one (CID 66791537) is (3R)-4-[4-(2,3-dimethylimidazol-4-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (3R)-4-[4-(2,3-dimethylimidazol-4-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (3R)-4-[4-(2,3-dimethylimidazol-4-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4cnc(C)n4C)cc3)C2)nc2ccccc21.
What is the InChIKey of (3R)-4-[4-(2,3-dimethylimidazol-4-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is CUQOUVKGNSSFTP-YIXXDRMTSA-N. The full InChI is InChI=1S/C32H41N5O2/c1-23(19-25-12-14-26(15-13-25)30-21-33-24(2)35(30)3)20-31(38)36-16-7-9-27(22-36)32-34-28-10-5-6-11-29(28)37(32)17-8-18-39-4/h5-6,10-15,21,23,27H,7-9,16-20,22H2,1-4H3/t23-,27-/m1/s1.
What are the key properties of (3R)-4-[4-(2,3-dimethylimidazol-4-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
(3R)-4-[4-(2,3-dimethylimidazol-4-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 527.71 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(2,3-dimethylimidazol-4-yl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 66791537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).