1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-phenylethanone

C25H30N2O4 — CID 55605700

IUPAC1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-phenylethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CC2
InChIInChI=1S/C25H30N2O4/c1-30-22-14-19-10-12-27(17-21(19)15-23(22)31-2)25(29)20-9-6-11-26(16-20)24(28)13-18-7-4-3-5-8-18/h3-5,7-8,14-15,20H,6,9-13,16-17H2,1-2H3
InChIKeyUQPJWDMLRMRMKA-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.07
Rot. Bonds5

About 1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-phenylethanone

1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-phenylethanone (PubChem CID 55605700) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-phenylethanone
PubChem CID55605700
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-phenylethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CC2
InChIInChI=1S/C25H30N2O4/c1-30-22-14-19-10-12-27(17-21(19)15-23(22)31-2)25(29)20-9-6-11-26(16-20)24(28)13-18-7-4-3-5-8-18/h3-5,7-8,14-15,20H,6,9-13,16-17H2,1-2H3
InChIKeyUQPJWDMLRMRMKA-UHFFFAOYSA-N
XLogP3.07
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166411334
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 55712640
N'-(4-ethoxy-3-methoxybenzoyl)-1-(2-phenylacetyl)piperidine-3-carbohydrazide
CID 46407957
3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3751889
3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 7344831
3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 2930889
(3S,4S)-4-methyl-1-[1-(2-phenylacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 120952273
N-[2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-3,4-dimethoxybenzamide;hydrochloride
CID 18520095
1-[3-(1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 119418627
N-[2-[(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-methylbenzamide
CID 143415628
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 8871575
1-[3-(4-benzoyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 78861461

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-phenylethanone (CID 55605700) is 1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-phenylethanone is COc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CC2.
What is the InChIKey of 1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-phenylethanone?
The InChIKey is UQPJWDMLRMRMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-30-22-14-19-10-12-27(17-21(19)15-23(22)31-2)25(29)20-9-6-11-26(16-20)24(28)13-18-7-4-3-5-8-18/h3-5,7-8,14-15,20H,6,9-13,16-17H2,1-2H3.
What are the key properties of 1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-phenylethanone?
1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-phenylethanone has a molecular weight of 422.53 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 55605700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).