3-[4-[3-(6-methoxyquinolin-4-yl)propyl]phenyl]prop-2-ynyl (3R)-piperidine-3-carboxylate

C28H30N2O3 — CID 70102404

IUPAC3-[4-[3-(6-methoxyquinolin-4-yl)propyl]phenyl]prop-2-ynyl (3R)-piperidine-3-carboxylate
SMILESCOc1ccc2nccc(CCCc3ccc(C#CCOC(=O)[C@@H]4CCCNC4)cc3)c2c1
InChIInChI=1S/C28H30N2O3/c1-32-25-13-14-27-26(19-25)23(15-17-30-27)7-2-5-21-9-11-22(12-10-21)6-4-18-33-28(31)24-8-3-16-29-20-24/h9-15,17,19,24,29H,2-3,5,7-8,16,18,20H2,1H3/t24-/m1/s1
InChIKeyBWYBQMVHGSVWII-XMMPIXPASA-N
MW442.56 g/mol
LogP4.31
Rot. Bonds7

About 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]phenyl]prop-2-ynyl (3R)-piperidine-3-carboxylate

3-[4-[3-(6-methoxyquinolin-4-yl)propyl]phenyl]prop-2-ynyl (3R)-piperidine-3-carboxylate (PubChem CID 70102404) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]phenyl]prop-2-ynyl (3R)-piperidine-3-carboxylate.

Molecular Properties

Compound Name3-[4-[3-(6-methoxyquinolin-4-yl)propyl]phenyl]prop-2-ynyl (3R)-piperidine-3-carboxylate
PubChem CID70102404
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name3-[4-[3-(6-methoxyquinolin-4-yl)propyl]phenyl]prop-2-ynyl (3R)-piperidine-3-carboxylate
SMILESCOc1ccc2nccc(CCCc3ccc(C#CCOC(=O)[C@@H]4CCCNC4)cc3)c2c1
InChIInChI=1S/C28H30N2O3/c1-32-25-13-14-27-26(19-25)23(15-17-30-27)7-2-5-21-9-11-22(12-10-21)6-4-18-33-28(31)24-8-3-16-29-20-24/h9-15,17,19,24,29H,2-3,5,7-8,16,18,20H2,1H3/t24-/m1/s1
InChIKeyBWYBQMVHGSVWII-XMMPIXPASA-N
XLogP4.31
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-4-(3-piperidin-3-ylpropyl)quinoline
CID 12799878
1-[(3R,4S)-3-ethylpiperidin-4-yl]-3-(6-methoxyquinolin-4-yl)propan-2-one
CID 70514644
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 21347710
N-[2-(6-methoxyquinolin-4-yl)ethyl]cyclopropanecarboxamide
CID 19709964
N-[(6-methoxyquinolin-4-yl)methyl]azepan-4-amine;propylbenzene
CID 142884526
ethyl 3-(6-methoxyquinolin-4-yl)propanoate
CID 66736782
3-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methylphenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid
CID 70176234
3-phenylpropyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidine-3-carboxylate
CID 11387473
N-[3-(4-methoxyphenyl)propyl]piperidine-3-carboxamide
CID 119299643
3-[(3R,4R)-1-[3-(4-methoxyphenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70172756
(2-ethyl-4-methoxyphenyl)-piperidin-3-ylmethanone
CID 82552052
3-[1-[3-(3,4-difluorophenyl)prop-2-ynyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22454965

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]phenyl]prop-2-ynyl (3R)-piperidine-3-carboxylate?
The IUPAC name of 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]phenyl]prop-2-ynyl (3R)-piperidine-3-carboxylate (CID 70102404) is 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]phenyl]prop-2-ynyl (3R)-piperidine-3-carboxylate.
What is the SMILES notation for 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]phenyl]prop-2-ynyl (3R)-piperidine-3-carboxylate?
The canonical SMILES for 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]phenyl]prop-2-ynyl (3R)-piperidine-3-carboxylate is COc1ccc2nccc(CCCc3ccc(C#CCOC(=O)[C@@H]4CCCNC4)cc3)c2c1.
What is the InChIKey of 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]phenyl]prop-2-ynyl (3R)-piperidine-3-carboxylate?
The InChIKey is BWYBQMVHGSVWII-XMMPIXPASA-N. The full InChI is InChI=1S/C28H30N2O3/c1-32-25-13-14-27-26(19-25)23(15-17-30-27)7-2-5-21-9-11-22(12-10-21)6-4-18-33-28(31)24-8-3-16-29-20-24/h9-15,17,19,24,29H,2-3,5,7-8,16,18,20H2,1H3/t24-/m1/s1.
What are the key properties of 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]phenyl]prop-2-ynyl (3R)-piperidine-3-carboxylate?
3-[4-[3-(6-methoxyquinolin-4-yl)propyl]phenyl]prop-2-ynyl (3R)-piperidine-3-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(6-methoxyquinolin-4-yl)propyl]phenyl]prop-2-ynyl (3R)-piperidine-3-carboxylate is sourced from PubChem (CID 70102404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).