[4-(aminomethyl)phenyl]-[3-[(1S)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone

C34H38ClN3O3 — CID 68516730

IUPAC[4-(aminomethyl)phenyl]-[3-[(1S)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
SMILESCOCCCC[C@@](O)(c1cccc(Cl)c1-c1cnc2ccccc2c1)C1CCCN(C(=O)c2ccc(CN)cc2)C1
InChIInChI=1S/C34H38ClN3O3/c1-41-19-5-4-17-34(40,28-9-7-18-38(23-28)33(39)25-15-13-24(21-36)14-16-25)29-10-6-11-30(35)32(29)27-20-26-8-2-3-12-31(26)37-22-27/h2-3,6,8,10-16,20,22,28,40H,4-5,7,9,17-19,21,23,36H2,1H3/t28?,34-/m0/s1
InChIKeyOODGBMZVQUUOGG-HVWQOXBCSA-N
MW572.15 g/mol
LogP6.57
Rot. Bonds10

About [4-(aminomethyl)phenyl]-[3-[(1S)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone

[4-(aminomethyl)phenyl]-[3-[(1S)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone (PubChem CID 68516730) has the molecular formula C34H38ClN3O3 and a molecular weight of 572.15 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl]-[3-[(1S)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl]-[3-[(1S)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
PubChem CID68516730
Molecular FormulaC34H38ClN3O3
Molecular Weight572.15 g/mol
Exact Mass571.26
IUPAC Name[4-(aminomethyl)phenyl]-[3-[(1S)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
SMILESCOCCCC[C@@](O)(c1cccc(Cl)c1-c1cnc2ccccc2c1)C1CCCN(C(=O)c2ccc(CN)cc2)C1
InChIInChI=1S/C34H38ClN3O3/c1-41-19-5-4-17-34(40,28-9-7-18-38(23-28)33(39)25-15-13-24(21-36)14-16-25)29-10-6-11-30(35)32(29)27-20-26-8-2-3-12-31(26)37-22-27/h2-3,6,8,10-16,20,22,28,40H,4-5,7,9,17-19,21,23,36H2,1H3/t28?,34-/m0/s1
InChIKeyOODGBMZVQUUOGG-HVWQOXBCSA-N
XLogP6.57
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.15
LogP ≤ 56.57
H-Bond Donors ≤ 52
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 [4-(aminomethyl)phenyl]-[3-[(1S)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?
The IUPAC name of [4-(aminomethyl)phenyl]-[3-[(1S)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone (CID 68516730) is [4-(aminomethyl)phenyl]-[3-[(1S)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-(aminomethyl)phenyl]-[3-[(1S)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?
The canonical SMILES for [4-(aminomethyl)phenyl]-[3-[(1S)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone is COCCCC[C@@](O)(c1cccc(Cl)c1-c1cnc2ccccc2c1)C1CCCN(C(=O)c2ccc(CN)cc2)C1.
What is the InChIKey of [4-(aminomethyl)phenyl]-[3-[(1S)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?
The InChIKey is OODGBMZVQUUOGG-HVWQOXBCSA-N. The full InChI is InChI=1S/C34H38ClN3O3/c1-41-19-5-4-17-34(40,28-9-7-18-38(23-28)33(39)25-15-13-24(21-36)14-16-25)29-10-6-11-30(35)32(29)27-20-26-8-2-3-12-31(26)37-22-27/h2-3,6,8,10-16,20,22,28,40H,4-5,7,9,17-19,21,23,36H2,1H3/t28?,34-/m0/s1.
What are the key properties of [4-(aminomethyl)phenyl]-[3-[(1S)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?
[4-(aminomethyl)phenyl]-[3-[(1S)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone has a molecular weight of 572.15 g/mol, XLogP of 6.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl]-[3-[(1S)-1-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone is sourced from PubChem (CID 68516730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).