N-(3-tert-butyl-4-hydroxypent-4-enyl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanamide

C23H36N2O2 — CID 163443467

IUPACN-(3-tert-butyl-4-hydroxypent-4-enyl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanamide
SMILESC=C(O)C(CCNC(=O)CCCCc1ccc2c(n1)CCCC2)C(C)(C)C
InChIInChI=1S/C23H36N2O2/c1-17(26)20(23(2,3)4)15-16-24-22(27)12-8-6-10-19-14-13-18-9-5-7-11-21(18)25-19/h13-14,20,26H,1,5-12,15-16H2,2-4H3,(H,24,27)
InChIKeyJIBBQRHRPGENTB-UHFFFAOYSA-N
MW372.55 g/mol
LogP4.91
Rot. Bonds9

About N-(3-tert-butyl-4-hydroxypent-4-enyl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanamide

N-(3-tert-butyl-4-hydroxypent-4-enyl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanamide (PubChem CID 163443467) has the molecular formula C23H36N2O2 and a molecular weight of 372.55 g/mol. Its IUPAC name is N-(3-tert-butyl-4-hydroxypent-4-enyl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanamide.

Molecular Properties

Compound NameN-(3-tert-butyl-4-hydroxypent-4-enyl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanamide
PubChem CID163443467
Molecular FormulaC23H36N2O2
Molecular Weight372.55 g/mol
Exact Mass372.28
IUPAC NameN-(3-tert-butyl-4-hydroxypent-4-enyl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanamide
SMILESC=C(O)C(CCNC(=O)CCCCc1ccc2c(n1)CCCC2)C(C)(C)C
InChIInChI=1S/C23H36N2O2/c1-17(26)20(23(2,3)4)15-16-24-22(27)12-8-6-10-19-14-13-18-9-5-7-11-21(18)25-19/h13-14,20,26H,1,5-12,15-16H2,2-4H3,(H,24,27)
InChIKeyJIBBQRHRPGENTB-UHFFFAOYSA-N
XLogP4.91
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoic acid;ethane
CID 153402679
(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid
CID 163952589
(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid
CID 163499566
(3S)-3-amino-10-(5,6,7,8-tetrahydroquinolin-2-yl)decan-2-one
CID 157367520
2-[[2-(4-methylphenyl)acetyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146661178
2-acetamido-2-[3-hydroxy-1-[6-(5,6,7,8-tetrahydroquinolin-2-yl)hexanoyl]azetidin-3-yl]acetic acid
CID 148832342
2-(3-methoxypropanoylamino)-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146660534
1-(azetidin-3-yl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentan-2-one
CID 158030932
N-[4-(1,1-difluoroethyl)phenyl]-N-methyl-3-(5,6,7,8-tetrahydroquinolin-2-yl)propanamide
CID 90986738
6-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)hexanenitrile
CID 13133503
(2S)-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146366011
7-(5,6,7,8-tetrahydroquinolin-2-yl)-3-[(E)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethenyl]heptanoic acid;(E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol
CID 161220409

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-4-hydroxypent-4-enyl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanamide?
The IUPAC name of N-(3-tert-butyl-4-hydroxypent-4-enyl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanamide (CID 163443467) is N-(3-tert-butyl-4-hydroxypent-4-enyl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanamide.
What is the SMILES notation for N-(3-tert-butyl-4-hydroxypent-4-enyl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanamide?
The canonical SMILES for N-(3-tert-butyl-4-hydroxypent-4-enyl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanamide is C=C(O)C(CCNC(=O)CCCCc1ccc2c(n1)CCCC2)C(C)(C)C.
What is the InChIKey of N-(3-tert-butyl-4-hydroxypent-4-enyl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanamide?
The InChIKey is JIBBQRHRPGENTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O2/c1-17(26)20(23(2,3)4)15-16-24-22(27)12-8-6-10-19-14-13-18-9-5-7-11-21(18)25-19/h13-14,20,26H,1,5-12,15-16H2,2-4H3,(H,24,27).
What are the key properties of N-(3-tert-butyl-4-hydroxypent-4-enyl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanamide?
N-(3-tert-butyl-4-hydroxypent-4-enyl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanamide has a molecular weight of 372.55 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-4-hydroxypent-4-enyl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanamide is sourced from PubChem (CID 163443467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).