(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide

C22H27N2O5+ — CID 8008677

IUPAC(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
SMILESCOc1cc2c(cc1OC)C[NH+]([C@@H](C)C(=O)Nc1ccc3c(c1)OCCO3)CC2
InChIInChI=1S/C22H26N2O5/c1-14(22(25)23-17-4-5-18-21(12-17)29-9-8-28-18)24-7-6-15-10-19(26-2)20(27-3)11-16(15)13-24/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,23,25)/p+1/t14-/m0/s1
InChIKeyYKFLDIOJPOCMJL-AWEZNQCLSA-O
MW399.47 g/mol
LogP1.44
Rot. Bonds5

About (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide (PubChem CID 8008677) has the molecular formula C22H27N2O5+ and a molecular weight of 399.47 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
PubChem CID8008677
Molecular FormulaC22H27N2O5+
Molecular Weight399.47 g/mol
Exact Mass399.19
IUPAC Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
SMILESCOc1cc2c(cc1OC)C[NH+]([C@@H](C)C(=O)Nc1ccc3c(c1)OCCO3)CC2
InChIInChI=1S/C22H26N2O5/c1-14(22(25)23-17-4-5-18-21(12-17)29-9-8-28-18)24-7-6-15-10-19(26-2)20(27-3)11-16(15)13-24/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,23,25)/p+1/t14-/m0/s1
InChIKeyYKFLDIOJPOCMJL-AWEZNQCLSA-O
XLogP1.44
TPSA70.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-(4-fluorophenyl)propanamide
CID 8513816
(2R)-N-(4-chlorophenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8513841
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 2495469
(2S)-N-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 9274984
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2566183
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyanilino)propanamide
CID 17436766
(3S)-1-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304671
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-4-propan-2-yloxybenzamide
CID 2980923
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-2-phenylacetamide
CID 1076352
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561155
1-(2,3-dihydro-1-benzofuran-5-yl)-3-(3,4-dimethoxyphenyl)urea
CID 110866492

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide (CID 8008677) is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide is COc1cc2c(cc1OC)C[NH+]([C@@H](C)C(=O)Nc1ccc3c(c1)OCCO3)CC2.
What is the InChIKey of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The InChIKey is YKFLDIOJPOCMJL-AWEZNQCLSA-O. The full InChI is InChI=1S/C22H26N2O5/c1-14(22(25)23-17-4-5-18-21(12-17)29-9-8-28-18)24-7-6-15-10-19(26-2)20(27-3)11-16(15)13-24/h4-5,10-12,14H,6-9,13H2,1-3H3,(H,23,25)/p+1/t14-/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide has a molecular weight of 399.47 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide is sourced from PubChem (CID 8008677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).