N-[5-(dimethylamino)-2-pyridinyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

C21H28N4O3 — CID 126814527

IUPACN-[5-(dimethylamino)-2-pyridinyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)Nc1ccc(N(C)C)cn1)CC2
InChIInChI=1S/C21H28N4O3/c1-5-27-18-11-15-9-10-25(14-16(15)12-19(18)28-6-2)21(26)23-20-8-7-17(13-22-20)24(3)4/h7-8,11-13H,5-6,9-10,14H2,1-4H3,(H,22,23,26)
InChIKeyHFIYAVNGAKZUKB-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.54
Rot. Bonds6

About N-[5-(dimethylamino)-2-pyridinyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[5-(dimethylamino)-2-pyridinyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 126814527) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[5-(dimethylamino)-2-pyridinyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[5-(dimethylamino)-2-pyridinyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID126814527
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-[5-(dimethylamino)-2-pyridinyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)Nc1ccc(N(C)C)cn1)CC2
InChIInChI=1S/C21H28N4O3/c1-5-27-18-11-15-9-10-25(14-16(15)12-19(18)28-6-2)21(26)23-20-8-7-17(13-22-20)24(3)4/h7-8,11-13H,5-6,9-10,14H2,1-4H3,(H,22,23,26)
InChIKeyHFIYAVNGAKZUKB-UHFFFAOYSA-N
XLogP3.54
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[5-(dimethylamino)-2-pyridinyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

7-ethoxy-N-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86869103
4-[(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122021420
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 119693099
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methoxyphenyl)methanone
CID 18118711
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-pyridinyl)methanone
CID 41310564
N-(2-ethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 6469538
4-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one;hydrochloride
CID 120559364
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethoxy-4-methoxyphenyl)methanone
CID 38409242
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylmethoxyethanone
CID 134034086
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-4-carboxylic acid
CID 122055916
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120618676
(Z)-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 97430309

Frequently Asked Questions

What is the IUPAC name of N-[5-(dimethylamino)-2-pyridinyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[5-(dimethylamino)-2-pyridinyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 126814527) is N-[5-(dimethylamino)-2-pyridinyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[5-(dimethylamino)-2-pyridinyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[5-(dimethylamino)-2-pyridinyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCOc1cc2c(cc1OCC)CN(C(=O)Nc1ccc(N(C)C)cn1)CC2.
What is the InChIKey of N-[5-(dimethylamino)-2-pyridinyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is HFIYAVNGAKZUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-5-27-18-11-15-9-10-25(14-16(15)12-19(18)28-6-2)21(26)23-20-8-7-17(13-22-20)24(3)4/h7-8,11-13H,5-6,9-10,14H2,1-4H3,(H,22,23,26).
What are the key properties of N-[5-(dimethylamino)-2-pyridinyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[5-(dimethylamino)-2-pyridinyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(dimethylamino)-2-pyridinyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 126814527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).