[5-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C26H28N4O3 — CID 45160032

IUPAC[5-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCn1nc(C(=O)N2CCc3ccccc3C2)c2c1CCC(NCc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C26H28N4O3/c1-29-22-8-7-20(27-14-17-6-9-23-24(12-17)33-16-32-23)13-21(22)25(28-29)26(31)30-11-10-18-4-2-3-5-19(18)15-30/h2-6,9,12,20,27H,7-8,10-11,13-16H2,1H3
InChIKeyNZLZKUFKGDDHFX-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.99
Rot. Bonds4

About [5-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[5-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 45160032) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID45160032
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name[5-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCn1nc(C(=O)N2CCc3ccccc3C2)c2c1CCC(NCc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C26H28N4O3/c1-29-22-8-7-20(27-14-17-6-9-23-24(12-17)33-16-32-23)13-21(22)25(28-29)26(31)30-11-10-18-4-2-3-5-19(18)15-30/h2-6,9,12,20,27H,7-8,10-11,13-16H2,1H3
InChIKeyNZLZKUFKGDDHFX-UHFFFAOYSA-N
XLogP2.99
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-5-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26228323
3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-1-methyl-5-(2-propan-2-yloxyethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26215160
3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-(2-propan-2-yloxyethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45165339
[5-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 155552895
[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109234647
[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109120358
N-(1,3-benzodioxol-5-ylmethyl)-5-(cyclopentanecarbonyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53066626
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 46323043
N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
CID 109136651
N-benzyl-5-[(4-methoxyphenyl)methylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162273
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 18121374
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53066625

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [5-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 45160032) is [5-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [5-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [5-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CCC(NCc1ccc3c(c1)OCO3)C2.
What is the InChIKey of [5-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is NZLZKUFKGDDHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-29-22-8-7-20(27-14-17-6-9-23-24(12-17)33-16-32-23)13-21(22)25(28-29)26(31)30-11-10-18-4-2-3-5-19(18)15-30/h2-6,9,12,20,27H,7-8,10-11,13-16H2,1H3.
What are the key properties of [5-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[5-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 444.54 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 45160032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).