2-[(3R,4R)-1-heptyl-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetonitrile

C27H39N3O2 — CID 57230362

IUPAC2-[(3R,4R)-1-heptyl-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetonitrile
SMILESCCCCCCCN1CCC(CC[C@@H](O)c2ccnc3ccc(OC)cc23)[C@@H](CC#N)C1
InChIInChI=1S/C27H39N3O2/c1-3-4-5-6-7-17-30-18-14-21(22(20-30)12-15-28)8-11-27(31)24-13-16-29-26-10-9-23(32-2)19-25(24)26/h9-10,13,16,19,21-22,27,31H,3-8,11-12,14,17-18,20H2,1-2H3/t21?,22-,27+/m0/s1
InChIKeyFBRQLZHPMWBRTN-GYZHRQORSA-N
MW437.63 g/mol
LogP5.88
Rot. Bonds12

About 2-[(3R,4R)-1-heptyl-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetonitrile

2-[(3R,4R)-1-heptyl-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetonitrile (PubChem CID 57230362) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 2-[(3R,4R)-1-heptyl-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3R,4R)-1-heptyl-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetonitrile
PubChem CID57230362
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC Name2-[(3R,4R)-1-heptyl-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetonitrile
SMILESCCCCCCCN1CCC(CC[C@@H](O)c2ccnc3ccc(OC)cc23)[C@@H](CC#N)C1
InChIInChI=1S/C27H39N3O2/c1-3-4-5-6-7-17-30-18-14-21(22(20-30)12-15-28)8-11-27(31)24-13-16-29-26-10-9-23(32-2)19-25(24)26/h9-10,13,16,19,21-22,27,31H,3-8,11-12,14,17-18,20H2,1-2H3/t21?,22-,27+/m0/s1
InChIKeyFBRQLZHPMWBRTN-GYZHRQORSA-N
XLogP5.88
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3R,4R)-1-heptyl-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetonitrile with MolForge

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Related Compounds

2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidin-3-yl]acetic acid
CID 70173992
3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidin-3-yl]propanoic acid
CID 70176616
(3R,4R)-1-(2-butylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70176948
2-[(3R,4R)-1-(3-cyclobutylsulfanylpropyl)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 21347473
3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-propylsulfanylethyl)piperidin-3-yl]propanoic acid
CID 70174562
3-[1-(2-cyclopropylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70175674
3-[(3S,4R)-1-(2-cyclopropylethyl)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70175672
(1R)-2-(4-hexylpiperazin-1-yl)-1-(6-methoxyquinolin-4-yl)ethanol
CID 20805672
2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrazin-2-ylbutyl)piperidin-3-yl]acetic acid
CID 21347642
2-[(1-heptylpiperidin-4-yl)amino]-1-(6-methoxyquinolin-4-yl)ethanol
CID 22255916
2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]acetic acid
CID 70173812
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid
CID 70177394

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-1-heptyl-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetonitrile?
The IUPAC name of 2-[(3R,4R)-1-heptyl-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetonitrile (CID 57230362) is 2-[(3R,4R)-1-heptyl-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[(3R,4R)-1-heptyl-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetonitrile?
The canonical SMILES for 2-[(3R,4R)-1-heptyl-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetonitrile is CCCCCCCN1CCC(CC[C@@H](O)c2ccnc3ccc(OC)cc23)[C@@H](CC#N)C1.
What is the InChIKey of 2-[(3R,4R)-1-heptyl-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetonitrile?
The InChIKey is FBRQLZHPMWBRTN-GYZHRQORSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-3-4-5-6-7-17-30-18-14-21(22(20-30)12-15-28)8-11-27(31)24-13-16-29-26-10-9-23(32-2)19-25(24)26/h9-10,13,16,19,21-22,27,31H,3-8,11-12,14,17-18,20H2,1-2H3/t21?,22-,27+/m0/s1.
What are the key properties of 2-[(3R,4R)-1-heptyl-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetonitrile?
2-[(3R,4R)-1-heptyl-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetonitrile has a molecular weight of 437.63 g/mol, XLogP of 5.88, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-1-heptyl-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetonitrile is sourced from PubChem (CID 57230362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).