(3R)-2-[3-(2,3-dimethoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H24N2O4 — CID 9363514

IUPAC(3R)-2-[3-(2,3-dimethoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cccc(CCC(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)c1OC
InChIInChI=1S/C21H24N2O4/c1-26-18-9-5-8-14(20(18)27-2)10-11-19(24)23-13-16-7-4-3-6-15(16)12-17(23)21(22)25/h3-9,17H,10-13H2,1-2H3,(H2,22,25)/t17-/m1/s1
InChIKeyBUSQDTMTDLLBNJ-QGZVFWFLSA-N
MW368.43 g/mol
LogP2.08
Rot. Bonds6

About (3R)-2-[3-(2,3-dimethoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-[3-(2,3-dimethoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 9363514) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (3R)-2-[3-(2,3-dimethoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[3-(2,3-dimethoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID9363514
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(3R)-2-[3-(2,3-dimethoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cccc(CCC(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)c1OC
InChIInChI=1S/C21H24N2O4/c1-26-18-9-5-8-14(20(18)27-2)10-11-19(24)23-13-16-7-4-3-6-15(16)12-17(23)21(22)25/h3-9,17H,10-13H2,1-2H3,(H2,22,25)/t17-/m1/s1
InChIKeyBUSQDTMTDLLBNJ-QGZVFWFLSA-N
XLogP2.08
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2-aminophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 120608241
1-[3-(2,3-dimethoxyphenyl)propanoyl]-3,4-dihydro-2H-quinoline-3-carboxamide
CID 139000239
1-(2,3-dihydroindol-1-yl)-3-(2,3-dimethoxyphenyl)propan-1-one
CID 30271420
(3S)-2-(3-thiophen-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 9363442
2-(7-aminoheptanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119689882
(2R)-1-acetyl-4-[3-(2-methoxyphenyl)propanoyl]piperazine-2-carboxamide
CID 125004165
6,7-dimethoxy-2-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 163024667
(3S)-2-[4-(4-acetylphenoxy)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41075657
1-[3-(2-methoxyphenyl)propanoyl]-4-propan-2-ylpiperazine-2-carboxamide
CID 110086198
(3S)-2-[3-(1H-indol-5-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167919689
6,7-dimethoxy-2-(3-naphthalen-1-yl-3-pyrrol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 135637967
1-amino-4-(2,3-dimethoxyphenyl)butan-2-one;hydrochloride
CID 67393300

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[3-(2,3-dimethoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-[3-(2,3-dimethoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 9363514) is (3R)-2-[3-(2,3-dimethoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[3-(2,3-dimethoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[3-(2,3-dimethoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1cccc(CCC(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)c1OC.
What is the InChIKey of (3R)-2-[3-(2,3-dimethoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is BUSQDTMTDLLBNJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-26-18-9-5-8-14(20(18)27-2)10-11-19(24)23-13-16-7-4-3-6-15(16)12-17(23)21(22)25/h3-9,17H,10-13H2,1-2H3,(H2,22,25)/t17-/m1/s1.
What are the key properties of (3R)-2-[3-(2,3-dimethoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[3-(2,3-dimethoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 368.43 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[3-(2,3-dimethoxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 9363514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).