N-(1,3-benzodioxol-5-yl)-3-[4-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide

C27H33N3O4 — CID 59069282

IUPACN-(1,3-benzodioxol-5-yl)-3-[4-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide
SMILESCc1cc2c(cc1C)CN(C(=O)C1CCN(CCC(=O)Nc3ccc4c(c3)OCO4)CC1)CC2
InChIInChI=1S/C27H33N3O4/c1-18-13-21-7-12-30(16-22(21)14-19(18)2)27(32)20-5-9-29(10-6-20)11-8-26(31)28-23-3-4-24-25(15-23)34-17-33-24/h3-4,13-15,20H,5-12,16-17H2,1-2H3,(H,28,31)
InChIKeyGXXHDIBXQDGBIB-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.66
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-3-[4-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide

N-(1,3-benzodioxol-5-yl)-3-[4-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide (PubChem CID 59069282) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-[4-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-[4-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide
PubChem CID59069282
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-[4-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide
SMILESCc1cc2c(cc1C)CN(C(=O)C1CCN(CCC(=O)Nc3ccc4c(c3)OCO4)CC1)CC2
InChIInChI=1S/C27H33N3O4/c1-18-13-21-7-12-30(16-22(21)14-19(18)2)27(32)20-5-9-29(10-6-20)11-8-26(31)28-23-3-4-24-25(15-23)34-17-33-24/h3-4,13-15,20H,5-12,16-17H2,1-2H3,(H,28,31)
InChIKeyGXXHDIBXQDGBIB-UHFFFAOYSA-N
XLogP3.66
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-[(3R)-3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide
CID 59069307
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide
CID 59069231
N-[4-[1-[3-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-oxopropyl]piperidin-4-yl]oxyphenyl]acetamide;hydrochloride
CID 139811935
N-(1,3-benzodioxol-5-yl)-3-(2-ethylpiperidin-1-yl)propanamide
CID 51302524
N-(1,3-benzodioxol-5-yl)-3-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]propanamide
CID 55626129
N-(1,3-benzodioxol-5-yl)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]propanamide
CID 46571319
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazin-1-yl)propanamide
CID 704893
(1-benzoylpiperidin-4-yl)-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
CID 110616130
N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide
CID 109035569
2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 2594208
(2S)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 119910626
N-(1,3-benzodioxol-5-yl)-1-(cyclopropanecarbonyl)-2,3-dihydroindole-5-carboxamide
CID 53080913

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[4-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[4-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide (CID 59069282) is N-(1,3-benzodioxol-5-yl)-3-[4-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-[4-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-[4-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide is Cc1cc2c(cc1C)CN(C(=O)C1CCN(CCC(=O)Nc3ccc4c(c3)OCO4)CC1)CC2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-[4-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide?
The InChIKey is GXXHDIBXQDGBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-18-13-21-7-12-30(16-22(21)14-19(18)2)27(32)20-5-9-29(10-6-20)11-8-26(31)28-23-3-4-24-25(15-23)34-17-33-24/h3-4,13-15,20H,5-12,16-17H2,1-2H3,(H,28,31).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-[4-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide?
N-(1,3-benzodioxol-5-yl)-3-[4-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide has a molecular weight of 463.58 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-[4-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]propanamide is sourced from PubChem (CID 59069282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).