1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide

C20H21N3O2 — CID 108976620

IUPAC1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide
SMILESO=C(NCc1ccccn1)C1(C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C20H21N3O2/c24-18(22-13-17-7-3-4-11-21-17)20(9-10-20)19(25)23-12-8-15-5-1-2-6-16(15)14-23/h1-7,11H,8-10,12-14H2,(H,22,24)
InChIKeyCZBJEFLRSVCQIT-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.06
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide

1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide (PubChem CID 108976620) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide
PubChem CID108976620
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide
SMILESO=C(NCc1ccccn1)C1(C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C20H21N3O2/c24-18(22-13-17-7-3-4-11-21-17)20(9-10-20)19(25)23-12-8-15-5-1-2-6-16(15)14-23/h1-7,11H,8-10,12-14H2,(H,22,24)
InChIKeyCZBJEFLRSVCQIT-UHFFFAOYSA-N
XLogP2.06
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(pyridin-2-ylmethyl)acetamide
CID 108518342
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide
CID 109136864
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridin-2-ylmethylamino)propan-1-one
CID 109023313
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-morpholin-4-ylethyl)cyclopropane-1-carboxamide
CID 108973602
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethylphenyl)cyclopropane-1-carboxamide
CID 108977259
1-carbamothioyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide
CID 80592731
1-N'-cyclopropyl-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108970618
1-N'-(2-fluorophenyl)-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976690
N-benzyl-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
CID 108974778
1-N'-(2,6-dimethylphenyl)-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976677
1-N-[2-(dimethylamino)ethyl]-1-N'-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108973418
1-N'-(2-methoxyphenyl)-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976705

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide (CID 108976620) is 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide is O=C(NCc1ccccn1)C1(C(=O)N2CCc3ccccc3C2)CC1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide?
The InChIKey is CZBJEFLRSVCQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c24-18(22-13-17-7-3-4-11-21-17)20(9-10-20)19(25)23-12-8-15-5-1-2-6-16(15)14-23/h1-7,11H,8-10,12-14H2,(H,22,24).
What are the key properties of 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide?
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 108976620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).