methyl 4-[6-(dibutylcarbamoyl)-2-pyridinyl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate

C32H37N3O4 — CID 71060819

IUPACmethyl 4-[6-(dibutylcarbamoyl)-2-pyridinyl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
SMILESCCCCN(CCCC)C(=O)c1cccc(-c2ccc(C(=O)OC)cc2C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C32H37N3O4/c1-4-6-18-34(19-7-5-2)31(37)29-14-10-13-28(33-29)26-16-15-24(32(38)39-3)21-27(26)30(36)35-20-17-23-11-8-9-12-25(23)22-35/h8-16,21H,4-7,17-20,22H2,1-3H3
InChIKeyWSLTYUZXFADYAD-UHFFFAOYSA-N
MW527.67 g/mol
LogP5.78
Rot. Bonds10

About methyl 4-[6-(dibutylcarbamoyl)-2-pyridinyl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate

methyl 4-[6-(dibutylcarbamoyl)-2-pyridinyl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate (PubChem CID 71060819) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is methyl 4-[6-(dibutylcarbamoyl)-2-pyridinyl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[6-(dibutylcarbamoyl)-2-pyridinyl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
PubChem CID71060819
Molecular FormulaC32H37N3O4
Molecular Weight527.67 g/mol
Exact Mass527.28
IUPAC Namemethyl 4-[6-(dibutylcarbamoyl)-2-pyridinyl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
SMILESCCCCN(CCCC)C(=O)c1cccc(-c2ccc(C(=O)OC)cc2C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C32H37N3O4/c1-4-6-18-34(19-7-5-2)31(37)29-14-10-13-28(33-29)26-16-15-24(32(38)39-3)21-27(26)30(36)35-20-17-23-11-8-9-12-25(23)22-35/h8-16,21H,4-7,17-20,22H2,1-3H3
InChIKeyWSLTYUZXFADYAD-UHFFFAOYSA-N
XLogP5.78
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[6-(dibutylcarbamoyl)-2-pyridinyl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate with MolForge

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Related Compounds

N,N-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide
CID 71086378
methyl 4-[5-(dibutylcarbamoyl)-1H-imidazol-2-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 71062187
methyl 3-[3-(azidomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[4-(dibutylcarbamoyl)-1-methylimidazol-2-yl]benzoate
CID 78005478
3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzene-1,3-dicarboxylate
CID 71062179
methyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 68508040
butyl 4-[3-[butyl-[(3,4-dichlorophenyl)methyl]carbamoyl]-4-chloro-5-methylpyrazol-1-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 118183354
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-pentylbenzamide
CID 109055330
3,4-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide
CID 71060705
3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-(1-phenylethyl)imidazol-2-yl]benzene-1,3-dicarboxylate
CID 154332623
N,N-dibutyl-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(1H-indol-5-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 71062149
N,N-dibutyl-4-chloro-1-[4-[[1-[(6-chloro-2-pyridinyl)methyl]-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 89239871
N-butyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989143

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(dibutylcarbamoyl)-2-pyridinyl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate?
The IUPAC name of methyl 4-[6-(dibutylcarbamoyl)-2-pyridinyl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate (CID 71060819) is methyl 4-[6-(dibutylcarbamoyl)-2-pyridinyl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate.
What is the SMILES notation for methyl 4-[6-(dibutylcarbamoyl)-2-pyridinyl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate?
The canonical SMILES for methyl 4-[6-(dibutylcarbamoyl)-2-pyridinyl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate is CCCCN(CCCC)C(=O)c1cccc(-c2ccc(C(=O)OC)cc2C(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of methyl 4-[6-(dibutylcarbamoyl)-2-pyridinyl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate?
The InChIKey is WSLTYUZXFADYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4/c1-4-6-18-34(19-7-5-2)31(37)29-14-10-13-28(33-29)26-16-15-24(32(38)39-3)21-27(26)30(36)35-20-17-23-11-8-9-12-25(23)22-35/h8-16,21H,4-7,17-20,22H2,1-3H3.
What are the key properties of methyl 4-[6-(dibutylcarbamoyl)-2-pyridinyl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate?
methyl 4-[6-(dibutylcarbamoyl)-2-pyridinyl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate has a molecular weight of 527.67 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(dibutylcarbamoyl)-2-pyridinyl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate is sourced from PubChem (CID 71060819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).