(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one

C33H40N4O2 — CID 66791857

IUPAC(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4ccc(C)nc4)cc3)C2)nc2ccccc21
InChIInChI=1S/C33H40N4O2/c1-24(20-26-12-15-27(16-13-26)28-14-11-25(2)34-22-28)21-32(38)36-17-6-8-29(23-36)33-35-30-9-4-5-10-31(30)37(33)18-7-19-39-3/h4-5,9-16,22,24,29H,6-8,17-21,23H2,1-3H3/t24-,29-/m1/s1
InChIKeyGGVHMPLEZPYLJW-FUFSCUOVSA-N
MW524.71 g/mol
LogP6.42
Rot. Bonds10

About (3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one

(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one (PubChem CID 66791857) has the molecular formula C33H40N4O2 and a molecular weight of 524.71 g/mol. Its IUPAC name is (3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one.

Molecular Properties

Compound Name(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one
PubChem CID66791857
Molecular FormulaC33H40N4O2
Molecular Weight524.71 g/mol
Exact Mass524.32
IUPAC Name(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4ccc(C)nc4)cc3)C2)nc2ccccc21
InChIInChI=1S/C33H40N4O2/c1-24(20-26-12-15-27(16-13-26)28-14-11-25(2)34-22-28)21-32(38)36-17-6-8-29(23-36)33-35-30-9-4-5-10-31(30)37(33)18-7-19-39-3/h4-5,9-16,22,24,29H,6-8,17-21,23H2,1-3H3/t24-,29-/m1/s1
InChIKeyGGVHMPLEZPYLJW-FUFSCUOVSA-N
XLogP6.42
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one?
The IUPAC name of (3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one (CID 66791857) is (3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one.
What is the SMILES notation for (3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one?
The canonical SMILES for (3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4ccc(C)nc4)cc3)C2)nc2ccccc21.
What is the InChIKey of (3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one?
The InChIKey is GGVHMPLEZPYLJW-FUFSCUOVSA-N. The full InChI is InChI=1S/C33H40N4O2/c1-24(20-26-12-15-27(16-13-26)28-14-11-25(2)34-22-28)21-32(38)36-17-6-8-29(23-36)33-35-30-9-4-5-10-31(30)37(33)18-7-19-39-3/h4-5,9-16,22,24,29H,6-8,17-21,23H2,1-3H3/t24-,29-/m1/s1.
What are the key properties of (3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one?
(3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one has a molecular weight of 524.71 g/mol, XLogP of 6.42, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methyl-4-[4-(6-methyl-3-pyridinyl)phenyl]butan-1-one is sourced from PubChem (CID 66791857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).