[4-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C22H19N3O3 — CID 109213829

IUPAC[4-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(Nc2ccc3c(c2)OCO3)ccn1)N1CCc2ccccc2C1
InChIInChI=1S/C22H19N3O3/c26-22(25-10-8-15-3-1-2-4-16(15)13-25)19-11-18(7-9-23-19)24-17-5-6-20-21(12-17)28-14-27-20/h1-7,9,11-12H,8,10,13-14H2,(H,23,24)
InChIKeyNVMCTXZMHSZKDA-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.75
Rot. Bonds3

About [4-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[4-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 109213829) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID109213829
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name[4-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(Nc2ccc3c(c2)OCO3)ccn1)N1CCc2ccccc2C1
InChIInChI=1S/C22H19N3O3/c26-22(25-10-8-15-3-1-2-4-16(15)13-25)19-11-18(7-9-23-19)24-17-5-6-20-21(12-17)28-14-27-20/h1-7,9,11-12H,8,10,13-14H2,(H,23,24)
InChIKeyNVMCTXZMHSZKDA-UHFFFAOYSA-N
XLogP3.75
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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Related Compounds

(4-anilino-2-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109213775
[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109121897
3,4-dihydro-1H-isoquinolin-2-yl-[4-(3,4-dimethoxyanilino)-2-pyridinyl]methanone
CID 109213815
[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-(2,3-dihydroindol-1-yl)methanone
CID 109219564
3,4-dihydro-1H-isoquinolin-2-yl-[4-[(5-methyl-1,2-oxazol-3-yl)amino]-2-pyridinyl]methanone
CID 109213841
[4-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 109218171
3,4-dihydro-1H-isoquinolin-2-yl-[4-(2,4-dimethylanilino)-2-pyridinyl]methanone
CID 109213782
3,4-dihydro-1H-isoquinolin-2-yl-[4-(quinolin-8-ylamino)-2-pyridinyl]methanone
CID 109213831
3,4-dihydro-1H-isoquinolin-2-yl-[4-(furan-2-ylmethylamino)-2-pyridinyl]methanone
CID 109209464
3,4-dihydro-1H-isoquinolin-2-yl-[4-(2-methoxyethylamino)-2-pyridinyl]methanone
CID 109205870
3,4-dihydro-1H-isoquinolin-2-yl-[4-[2-(2-methoxyphenyl)ethylamino]-2-pyridinyl]methanone
CID 109213749
[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109120358

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 109213829) is [4-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1cc(Nc2ccc3c(c2)OCO3)ccn1)N1CCc2ccccc2C1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is NVMCTXZMHSZKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c26-22(25-10-8-15-3-1-2-4-16(15)13-25)19-11-18(7-9-23-19)24-17-5-6-20-21(12-17)28-14-27-20/h1-7,9,11-12H,8,10,13-14H2,(H,23,24).
What are the key properties of [4-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[4-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 373.41 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 109213829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).