(E,3S)-3-(isoquinolin-8-ylcarbamoyl)nonadec-5-enoic acid

C29H42N2O3 — CID 98684960

IUPAC(E,3S)-3-(isoquinolin-8-ylcarbamoyl)nonadec-5-enoic acid
SMILESCCCCCCCCCCCCC/C=C/C[C@@H](CC(=O)O)C(=O)Nc1cccc2ccncc12
InChIInChI=1S/C29H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-25(22-28(32)33)29(34)31-27-19-16-18-24-20-21-30-23-26(24)27/h14-16,18-21,23,25H,2-13,17,22H2,1H3,(H,31,34)(H,32,33)/b15-14+/t25-/m0/s1
InChIKeyLZLVSPQVVVRZIJ-MIFWMJNYSA-N
MW466.67 g/mol
LogP7.91
Rot. Bonds18

About (E,3S)-3-(isoquinolin-8-ylcarbamoyl)nonadec-5-enoic acid

(E,3S)-3-(isoquinolin-8-ylcarbamoyl)nonadec-5-enoic acid (PubChem CID 98684960) has the molecular formula C29H42N2O3 and a molecular weight of 466.67 g/mol. Its IUPAC name is (E,3S)-3-(isoquinolin-8-ylcarbamoyl)nonadec-5-enoic acid.

Molecular Properties

Compound Name(E,3S)-3-(isoquinolin-8-ylcarbamoyl)nonadec-5-enoic acid
PubChem CID98684960
Molecular FormulaC29H42N2O3
Molecular Weight466.67 g/mol
Exact Mass466.32
IUPAC Name(E,3S)-3-(isoquinolin-8-ylcarbamoyl)nonadec-5-enoic acid
SMILESCCCCCCCCCCCCC/C=C/C[C@@H](CC(=O)O)C(=O)Nc1cccc2ccncc12
InChIInChI=1S/C29H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-25(22-28(32)33)29(34)31-27-19-16-18-24-20-21-30-23-26(24)27/h14-16,18-21,23,25H,2-13,17,22H2,1H3,(H,31,34)(H,32,33)/b15-14+/t25-/m0/s1
InChIKeyLZLVSPQVVVRZIJ-MIFWMJNYSA-N
XLogP7.91
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(E)-hexadec-2-enyl]butanedioic acid
CID 98067241
2-[(2E,9E)-hexadeca-2,9-dienyl]butanedioic acid
CID 101278130
2-pentacos-2-enylbutanedioic acid
CID 139984745
2-pentadec-2-enylbutanedioic acid
CID 54072439
bis(1-butyl-3-isoquinolin-8-ylurea);platinum(2+);bis(pyridine);dibromide
CID 139180676
(E)-2-[2-[3-[[(E)-3-carboxyhenicos-5-enoyl]amino]anilino]-2-oxoethyl]icos-4-enoic acid
CID 58186601
CID 170844575
CID 170844575
N-isoquinolin-8-yl-2-phenylsulfanylbutanamide
CID 166234096
4-amino-N-isoquinolin-8-yl-2-methylbutanamide
CID 80543976
isoquinolin-8-ylurea
CID 67363282
2-[(2E,12E)-hexadeca-2,12-dienyl]butanedioic acid
CID 101278133
(Z)-3-(diethylcarbamoyl)dodec-5-enoic acid
CID 177410422

Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-(isoquinolin-8-ylcarbamoyl)nonadec-5-enoic acid?
The IUPAC name of (E,3S)-3-(isoquinolin-8-ylcarbamoyl)nonadec-5-enoic acid (CID 98684960) is (E,3S)-3-(isoquinolin-8-ylcarbamoyl)nonadec-5-enoic acid.
What is the SMILES notation for (E,3S)-3-(isoquinolin-8-ylcarbamoyl)nonadec-5-enoic acid?
The canonical SMILES for (E,3S)-3-(isoquinolin-8-ylcarbamoyl)nonadec-5-enoic acid is CCCCCCCCCCCCC/C=C/C[C@@H](CC(=O)O)C(=O)Nc1cccc2ccncc12.
What is the InChIKey of (E,3S)-3-(isoquinolin-8-ylcarbamoyl)nonadec-5-enoic acid?
The InChIKey is LZLVSPQVVVRZIJ-MIFWMJNYSA-N. The full InChI is InChI=1S/C29H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-25(22-28(32)33)29(34)31-27-19-16-18-24-20-21-30-23-26(24)27/h14-16,18-21,23,25H,2-13,17,22H2,1H3,(H,31,34)(H,32,33)/b15-14+/t25-/m0/s1.
What are the key properties of (E,3S)-3-(isoquinolin-8-ylcarbamoyl)nonadec-5-enoic acid?
(E,3S)-3-(isoquinolin-8-ylcarbamoyl)nonadec-5-enoic acid has a molecular weight of 466.67 g/mol, XLogP of 7.91, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-(isoquinolin-8-ylcarbamoyl)nonadec-5-enoic acid is sourced from PubChem (CID 98684960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).