6,7-diethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline

C19H30N2O2 — CID 120898579

IUPAC6,7-diethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCCOc1cc2c(cc1OCC)CN(CC1(C)CCNC1)CC2
InChIInChI=1S/C19H30N2O2/c1-4-22-17-10-15-6-9-21(14-19(3)7-8-20-13-19)12-16(15)11-18(17)23-5-2/h10-11,20H,4-9,12-14H2,1-3H3
InChIKeySDJBEHAOOFCLTR-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.84
Rot. Bonds6

About 6,7-diethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline

6,7-diethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 120898579) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 6,7-diethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6,7-diethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID120898579
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name6,7-diethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCCOc1cc2c(cc1OCC)CN(CC1(C)CCNC1)CC2
InChIInChI=1S/C19H30N2O2/c1-4-22-17-10-15-6-9-21(14-19(3)7-8-20-13-19)12-16(15)11-18(17)23-5-2/h10-11,20H,4-9,12-14H2,1-3H3
InChIKeySDJBEHAOOFCLTR-UHFFFAOYSA-N
XLogP2.84
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6,7-diethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline (CID 120898579) is 6,7-diethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6,7-diethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6,7-diethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline is CCOc1cc2c(cc1OCC)CN(CC1(C)CCNC1)CC2.
What is the InChIKey of 6,7-diethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is SDJBEHAOOFCLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-4-22-17-10-15-6-9-21(14-19(3)7-8-20-13-19)12-16(15)11-18(17)23-5-2/h10-11,20H,4-9,12-14H2,1-3H3.
What are the key properties of 6,7-diethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline?
6,7-diethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 318.46 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 120898579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).