N-[2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-3,4-dimethoxybenzamide;hydrochloride

C28H38ClN3O6 — CID 18520095

IUPACN-[2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-3,4-dimethoxybenzamide;hydrochloride
SMILESCOc1ccc(C(=O)NCCN2CCCC(C(=O)N3CCc4cc(OC)c(OC)cc4C3)C2)cc1OC.Cl
InChIInChI=1S/C28H37N3O6.ClH/c1-34-23-8-7-20(15-24(23)35-2)27(32)29-10-13-30-11-5-6-21(17-30)28(33)31-12-9-19-14-25(36-3)26(37-4)16-22(19)18-31;/h7-8,14-16,21H,5-6,9-13,17-18H2,1-4H3,(H,29,32);1H
InChIKeyMZWAGKUOGXYJBO-UHFFFAOYSA-N
MW548.08 g/mol
LogP3.17
Rot. Bonds9

About N-[2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-3,4-dimethoxybenzamide;hydrochloride

N-[2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-3,4-dimethoxybenzamide;hydrochloride (PubChem CID 18520095) has the molecular formula C28H38ClN3O6 and a molecular weight of 548.08 g/mol. Its IUPAC name is N-[2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-3,4-dimethoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-3,4-dimethoxybenzamide;hydrochloride
PubChem CID18520095
Molecular FormulaC28H38ClN3O6
Molecular Weight548.08 g/mol
Exact Mass547.24
IUPAC NameN-[2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-3,4-dimethoxybenzamide;hydrochloride
SMILESCOc1ccc(C(=O)NCCN2CCCC(C(=O)N3CCc4cc(OC)c(OC)cc4C3)C2)cc1OC.Cl
InChIInChI=1S/C28H37N3O6.ClH/c1-34-23-8-7-20(15-24(23)35-2)27(32)29-10-13-30-11-5-6-21(17-30)28(33)31-12-9-19-14-25(36-3)26(37-4)16-22(19)18-31;/h7-8,14-16,21H,5-6,9-13,17-18H2,1-4H3,(H,29,32);1H
InChIKeyMZWAGKUOGXYJBO-UHFFFAOYSA-N
XLogP3.17
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.08
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-methylbenzamide
CID 143415628
N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 59069265
3,4-dimethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237103
N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 59069317
N-[2-[3-(6,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-5-methyl-1-benzofuran-2-carboxamide
CID 59069237
1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 55605700
1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411334
3-hydroxy-4-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 79725500
N-[[1-(cyclopentanecarbonyl)piperidin-4-yl]methyl]-3,4-dimethoxybenzamide
CID 108935484
3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 2930889
2-[3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]acetamide
CID 131891055
3,4-dimethoxy-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide
CID 90613816

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-3,4-dimethoxybenzamide;hydrochloride?
The IUPAC name of N-[2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-3,4-dimethoxybenzamide;hydrochloride (CID 18520095) is N-[2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-3,4-dimethoxybenzamide;hydrochloride.
What is the SMILES notation for N-[2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-3,4-dimethoxybenzamide;hydrochloride?
The canonical SMILES for N-[2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-3,4-dimethoxybenzamide;hydrochloride is COc1ccc(C(=O)NCCN2CCCC(C(=O)N3CCc4cc(OC)c(OC)cc4C3)C2)cc1OC.Cl.
What is the InChIKey of N-[2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-3,4-dimethoxybenzamide;hydrochloride?
The InChIKey is MZWAGKUOGXYJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O6.ClH/c1-34-23-8-7-20(15-24(23)35-2)27(32)29-10-13-30-11-5-6-21(17-30)28(33)31-12-9-19-14-25(36-3)26(37-4)16-22(19)18-31;/h7-8,14-16,21H,5-6,9-13,17-18H2,1-4H3,(H,29,32);1H.
What are the key properties of N-[2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-3,4-dimethoxybenzamide;hydrochloride?
N-[2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-3,4-dimethoxybenzamide;hydrochloride has a molecular weight of 548.08 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-3,4-dimethoxybenzamide;hydrochloride is sourced from PubChem (CID 18520095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).