N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide

C22H22N2O4 — CID 109136651

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CC1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C22H22N2O4/c25-21(23-11-14-5-6-19-20(9-14)28-13-27-19)17-10-18(17)22(26)24-8-7-15-3-1-2-4-16(15)12-24/h1-6,9,17-18H,7-8,10-13H2,(H,23,25)
InChIKeyUTJLQINABMQZCW-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.25
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide (PubChem CID 109136651) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
PubChem CID109136651
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CC1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C22H22N2O4/c25-21(23-11-14-5-6-19-20(9-14)28-13-27-19)17-10-18(17)22(26)24-8-7-15-3-1-2-4-16(15)12-24/h1-6,9,17-18H,7-8,10-13H2,(H,23,25)
InChIKeyUTJLQINABMQZCW-UHFFFAOYSA-N
XLogP2.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109132202
N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
CID 109133289
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxamide
CID 109136731
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 18121374
2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(2-fluorophenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109135882
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide
CID 109136864
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 18108168
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylcyclopropane-1-carboxamide
CID 2862795
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109234647
[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 26277287
1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(dimethylamino)ethyl]cyclopropane-1,2-dicarboxamide
CID 109133652

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide (CID 109136651) is N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CC1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide?
The InChIKey is UTJLQINABMQZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-21(23-11-14-5-6-19-20(9-14)28-13-27-19)17-10-18(17)22(26)24-8-7-15-3-1-2-4-16(15)12-24/h1-6,9,17-18H,7-8,10-13H2,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 109136651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).