2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate

C30H34BrN4O4+ — CID 6918167

IUPAC2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCC[n+]1cc(Br)cc(C(=O)N(CCC(=O)NCCOC(=O)N2CCc3ccccc3C2)c2ccccc2)c1
InChIInChI=1S/C30H33BrN4O4/c1-2-15-33-20-25(19-26(31)22-33)29(37)35(27-10-4-3-5-11-27)17-13-28(36)32-14-18-39-30(38)34-16-12-23-8-6-7-9-24(23)21-34/h3-11,19-20,22H,2,12-18,21H2,1H3/p+1
InChIKeyNWWZMECSQFUIGC-UHFFFAOYSA-O
MW594.53 g/mol
LogP4.49
Rot. Bonds10

About 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate

2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 6918167) has the molecular formula C30H34BrN4O4+ and a molecular weight of 594.53 g/mol. Its IUPAC name is 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID6918167
Molecular FormulaC30H34BrN4O4+
Molecular Weight594.53 g/mol
Exact Mass593.18
IUPAC Name2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCC[n+]1cc(Br)cc(C(=O)N(CCC(=O)NCCOC(=O)N2CCc3ccccc3C2)c2ccccc2)c1
InChIInChI=1S/C30H33BrN4O4/c1-2-15-33-20-25(19-26(31)22-33)29(37)35(27-10-4-3-5-11-27)17-13-28(36)32-14-18-39-30(38)34-16-12-23-8-6-7-9-24(23)21-34/h3-11,19-20,22H,2,12-18,21H2,1H3/p+1
InChIKeyNWWZMECSQFUIGC-UHFFFAOYSA-O
XLogP4.49
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.53
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 6918167) is 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate is CCC[n+]1cc(Br)cc(C(=O)N(CCC(=O)NCCOC(=O)N2CCc3ccccc3C2)c2ccccc2)c1.
What is the InChIKey of 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is NWWZMECSQFUIGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H33BrN4O4/c1-2-15-33-20-25(19-26(31)22-33)29(37)35(27-10-4-3-5-11-27)17-13-28(36)32-14-18-39-30(38)34-16-12-23-8-6-7-9-24(23)21-34/h3-11,19-20,22H,2,12-18,21H2,1H3/p+1.
What are the key properties of 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate?
2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 594.53 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 6918167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).