2-[6-(2,5-dimethylpyrrol-1-yl)hexanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H33N3O4 — CID 135637969

IUPAC2-[6-(2,5-dimethylpyrrol-1-yl)hexanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCCCCn1c(C)ccc1C)C(C(N)=O)C2
InChIInChI=1S/C24H33N3O4/c1-16-9-10-17(2)26(16)11-7-5-6-8-23(28)27-15-19-14-22(31-4)21(30-3)13-18(19)12-20(27)24(25)29/h9-10,13-14,20H,5-8,11-12,15H2,1-4H3,(H2,25,29)
InChIKeyVEZDNCRFJWQVGL-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.12
Rot. Bonds9

About 2-[6-(2,5-dimethylpyrrol-1-yl)hexanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[6-(2,5-dimethylpyrrol-1-yl)hexanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 135637969) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[6-(2,5-dimethylpyrrol-1-yl)hexanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[6-(2,5-dimethylpyrrol-1-yl)hexanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID135637969
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name2-[6-(2,5-dimethylpyrrol-1-yl)hexanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCCCCn1c(C)ccc1C)C(C(N)=O)C2
InChIInChI=1S/C24H33N3O4/c1-16-9-10-17(2)26(16)11-7-5-6-8-23(28)27-15-19-14-22(31-4)21(30-3)13-18(19)12-20(27)24(25)29/h9-10,13-14,20H,5-8,11-12,15H2,1-4H3,(H2,25,29)
InChIKeyVEZDNCRFJWQVGL-UHFFFAOYSA-N
XLogP3.12
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxy-2-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 163024667
2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119689882
6,7-dimethoxy-2-(3-naphthalen-1-yl-3-pyrrol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 135637967
(3S)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 125432865
(3R)-2-[3-(2,3-dimethoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 9363514
(3S)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935267
(3S)-2-[4-(4-acetylphenoxy)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41075657
1-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110635946
8-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylmethoxyoctanamide
CID 86591426
2-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 75438446
2-[3-(2-aminophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 120608241
(3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103870835

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,5-dimethylpyrrol-1-yl)hexanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[6-(2,5-dimethylpyrrol-1-yl)hexanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 135637969) is 2-[6-(2,5-dimethylpyrrol-1-yl)hexanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[6-(2,5-dimethylpyrrol-1-yl)hexanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[6-(2,5-dimethylpyrrol-1-yl)hexanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1cc2c(cc1OC)CN(C(=O)CCCCCn1c(C)ccc1C)C(C(N)=O)C2.
What is the InChIKey of 2-[6-(2,5-dimethylpyrrol-1-yl)hexanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is VEZDNCRFJWQVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-16-9-10-17(2)26(16)11-7-5-6-8-23(28)27-15-19-14-22(31-4)21(30-3)13-18(19)12-20(27)24(25)29/h9-10,13-14,20H,5-8,11-12,15H2,1-4H3,(H2,25,29).
What are the key properties of 2-[6-(2,5-dimethylpyrrol-1-yl)hexanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-[6-(2,5-dimethylpyrrol-1-yl)hexanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,5-dimethylpyrrol-1-yl)hexanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 135637969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).