2-(3,7-dihydroxynaphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

C21H18N2O4 — CID 166333908

IUPAC2-(3,7-dihydroxynaphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESNC(=O)C1c2ccccc2CCN1C(=O)c1cc2cc(O)ccc2cc1O
InChIInChI=1S/C21H18N2O4/c22-20(26)19-16-4-2-1-3-12(16)7-8-23(19)21(27)17-10-14-9-15(24)6-5-13(14)11-18(17)25/h1-6,9-11,19,24-25H,7-8H2,(H2,22,26)
InChIKeyQYUJMYFULWXZQN-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.48
Rot. Bonds2

About 2-(3,7-dihydroxynaphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

2-(3,7-dihydroxynaphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 166333908) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-(3,7-dihydroxynaphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name2-(3,7-dihydroxynaphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID166333908
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name2-(3,7-dihydroxynaphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESNC(=O)C1c2ccccc2CCN1C(=O)c1cc2cc(O)ccc2cc1O
InChIInChI=1S/C21H18N2O4/c22-20(26)19-16-4-2-1-3-12(16)7-8-23(19)21(27)17-10-14-9-15(24)6-5-13(14)11-18(17)25/h1-6,9-11,19,24-25H,7-8H2,(H2,22,26)
InChIKeyQYUJMYFULWXZQN-UHFFFAOYSA-N
XLogP2.48
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(difluoromethyl)thiophene-3-carbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 136563678
(1R)-2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 97314606
2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 75417478
2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232200
2-ethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173135351
2-(cyclobutanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232405
(3,7-dihydroxynaphthalen-2-yl)-piperazin-1-ylmethanone
CID 23104893
1-(3-hydroxynaphthalene-2-carbonyl)pyrrolidine-2-carboxamide
CID 11492936
2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 116995645
2-(4-methyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232159
3,7-dihydroxynaphthalene-2-carboxylic acid
CID 158168218
(1R)-2-(quinolin-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 95980856

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dihydroxynaphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 2-(3,7-dihydroxynaphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 166333908) is 2-(3,7-dihydroxynaphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 2-(3,7-dihydroxynaphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 2-(3,7-dihydroxynaphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is NC(=O)C1c2ccccc2CCN1C(=O)c1cc2cc(O)ccc2cc1O.
What is the InChIKey of 2-(3,7-dihydroxynaphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is QYUJMYFULWXZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c22-20(26)19-16-4-2-1-3-12(16)7-8-23(19)21(27)17-10-14-9-15(24)6-5-13(14)11-18(17)25/h1-6,9-11,19,24-25H,7-8H2,(H2,22,26).
What are the key properties of 2-(3,7-dihydroxynaphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
2-(3,7-dihydroxynaphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 362.39 g/mol, XLogP of 2.48, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dihydroxynaphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 166333908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).