2-[1-(2H-chromen-3-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline

C27H34N2O3 — CID 110223135

IUPAC2-[1-(2H-chromen-3-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(C)N(C1CCCN(CC3=Cc4ccccc4OC3)C1)CC2
InChIInChI=1S/C27H34N2O3/c1-19-24-15-27(31-3)26(30-2)14-21(24)10-12-29(19)23-8-6-11-28(17-23)16-20-13-22-7-4-5-9-25(22)32-18-20/h4-5,7,9,13-15,19,23H,6,8,10-12,16-18H2,1-3H3
InChIKeyNBVUPDJCXYKTGR-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.56
Rot. Bonds5

About 2-[1-(2H-chromen-3-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline

2-[1-(2H-chromen-3-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 110223135) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-[1-(2H-chromen-3-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[1-(2H-chromen-3-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID110223135
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name2-[1-(2H-chromen-3-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(C)N(C1CCCN(CC3=Cc4ccccc4OC3)C1)CC2
InChIInChI=1S/C27H34N2O3/c1-19-24-15-27(31-3)26(30-2)14-21(24)10-12-29(19)23-8-6-11-28(17-23)16-20-13-22-7-4-5-9-25(22)32-18-20/h4-5,7,9,13-15,19,23H,6,8,10-12,16-18H2,1-3H3
InChIKeyNBVUPDJCXYKTGR-UHFFFAOYSA-N
XLogP4.56
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[1-(2H-chromen-3-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

[3-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 110223144
1-(2H-chromen-3-ylmethyl)-4-pyrrolidin-1-ylazepane
CID 136519669
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
16,17-dimethoxy-2-methyl-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaene
CID 71110289
(4aS,8aR)-2-(2H-chromen-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 51590584
2-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3390089
bis(2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline);oxalic acid
CID 163332159
6,7-dimethoxy-2-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 10863641
(3R)-1-[[7-(methoxymethoxy)-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid
CID 67773777
6,7-dimethoxy-2-[2-[6-(4-methoxyphenyl)-2H-chromen-3-yl]ethyl]-3,4-dihydro-1H-isoquinoline
CID 118719374
2-[(3S)-1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine
CID 92615747
2-[1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 45233862

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2H-chromen-3-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[1-(2H-chromen-3-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline (CID 110223135) is 2-[1-(2H-chromen-3-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[1-(2H-chromen-3-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[1-(2H-chromen-3-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)C(C)N(C1CCCN(CC3=Cc4ccccc4OC3)C1)CC2.
What is the InChIKey of 2-[1-(2H-chromen-3-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is NBVUPDJCXYKTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-19-24-15-27(31-3)26(30-2)14-21(24)10-12-29(19)23-8-6-11-28(17-23)16-20-13-22-7-4-5-9-25(22)32-18-20/h4-5,7,9,13-15,19,23H,6,8,10-12,16-18H2,1-3H3.
What are the key properties of 2-[1-(2H-chromen-3-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline?
2-[1-(2H-chromen-3-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 434.58 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2H-chromen-3-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 110223135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).