2-[(3S,5R)-3-methyl-5-(8-methylquinolin-5-yl)piperidin-1-yl]-2-(1-methylpiperidin-4-yl)acetaldehyde

C24H33N3O — CID 134249531

IUPAC2-[(3S,5R)-3-methyl-5-(8-methylquinolin-5-yl)piperidin-1-yl]-2-(1-methylpiperidin-4-yl)acetaldehyde
SMILESCc1ccc([C@H]2C[C@H](C)CN(C(C=O)C3CCN(C)CC3)C2)c2cccnc12
InChIInChI=1S/C24H33N3O/c1-17-13-20(21-7-6-18(2)24-22(21)5-4-10-25-24)15-27(14-17)23(16-28)19-8-11-26(3)12-9-19/h4-7,10,16-17,19-20,23H,8-9,11-15H2,1-3H3/t17-,20-,23?/m0/s1
InChIKeyMJNJYTOTICBWON-BAOGEJLYSA-N
MW379.55 g/mol
LogP3.88
Rot. Bonds4

About 2-[(3S,5R)-3-methyl-5-(8-methylquinolin-5-yl)piperidin-1-yl]-2-(1-methylpiperidin-4-yl)acetaldehyde

2-[(3S,5R)-3-methyl-5-(8-methylquinolin-5-yl)piperidin-1-yl]-2-(1-methylpiperidin-4-yl)acetaldehyde (PubChem CID 134249531) has the molecular formula C24H33N3O and a molecular weight of 379.55 g/mol. Its IUPAC name is 2-[(3S,5R)-3-methyl-5-(8-methylquinolin-5-yl)piperidin-1-yl]-2-(1-methylpiperidin-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-[(3S,5R)-3-methyl-5-(8-methylquinolin-5-yl)piperidin-1-yl]-2-(1-methylpiperidin-4-yl)acetaldehyde
PubChem CID134249531
Molecular FormulaC24H33N3O
Molecular Weight379.55 g/mol
Exact Mass379.26
IUPAC Name2-[(3S,5R)-3-methyl-5-(8-methylquinolin-5-yl)piperidin-1-yl]-2-(1-methylpiperidin-4-yl)acetaldehyde
SMILESCc1ccc([C@H]2C[C@H](C)CN(C(C=O)C3CCN(C)CC3)C2)c2cccnc12
InChIInChI=1S/C24H33N3O/c1-17-13-20(21-7-6-18(2)24-22(21)5-4-10-25-24)15-27(14-17)23(16-28)19-8-11-26(3)12-9-19/h4-7,10,16-17,19-20,23H,8-9,11-15H2,1-3H3/t17-,20-,23?/m0/s1
InChIKeyMJNJYTOTICBWON-BAOGEJLYSA-N
XLogP3.88
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3-methyl-5-(8-methylquinolin-5-yl)piperidin-1-yl]-2-(1-methylpiperidin-4-yl)acetaldehyde?
The IUPAC name of 2-[(3S,5R)-3-methyl-5-(8-methylquinolin-5-yl)piperidin-1-yl]-2-(1-methylpiperidin-4-yl)acetaldehyde (CID 134249531) is 2-[(3S,5R)-3-methyl-5-(8-methylquinolin-5-yl)piperidin-1-yl]-2-(1-methylpiperidin-4-yl)acetaldehyde.
What is the SMILES notation for 2-[(3S,5R)-3-methyl-5-(8-methylquinolin-5-yl)piperidin-1-yl]-2-(1-methylpiperidin-4-yl)acetaldehyde?
The canonical SMILES for 2-[(3S,5R)-3-methyl-5-(8-methylquinolin-5-yl)piperidin-1-yl]-2-(1-methylpiperidin-4-yl)acetaldehyde is Cc1ccc([C@H]2C[C@H](C)CN(C(C=O)C3CCN(C)CC3)C2)c2cccnc12.
What is the InChIKey of 2-[(3S,5R)-3-methyl-5-(8-methylquinolin-5-yl)piperidin-1-yl]-2-(1-methylpiperidin-4-yl)acetaldehyde?
The InChIKey is MJNJYTOTICBWON-BAOGEJLYSA-N. The full InChI is InChI=1S/C24H33N3O/c1-17-13-20(21-7-6-18(2)24-22(21)5-4-10-25-24)15-27(14-17)23(16-28)19-8-11-26(3)12-9-19/h4-7,10,16-17,19-20,23H,8-9,11-15H2,1-3H3/t17-,20-,23?/m0/s1.
What are the key properties of 2-[(3S,5R)-3-methyl-5-(8-methylquinolin-5-yl)piperidin-1-yl]-2-(1-methylpiperidin-4-yl)acetaldehyde?
2-[(3S,5R)-3-methyl-5-(8-methylquinolin-5-yl)piperidin-1-yl]-2-(1-methylpiperidin-4-yl)acetaldehyde has a molecular weight of 379.55 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-3-methyl-5-(8-methylquinolin-5-yl)piperidin-1-yl]-2-(1-methylpiperidin-4-yl)acetaldehyde is sourced from PubChem (CID 134249531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).