2-ethyl-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline

C18H28N2O — CID 45250448

IUPAC2-ethyl-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCCN1Cc2ccccc2CC1CN1CCC(COC)C1
InChIInChI=1S/C18H28N2O/c1-3-20-12-17-7-5-4-6-16(17)10-18(20)13-19-9-8-15(11-19)14-21-2/h4-7,15,18H,3,8-14H2,1-2H3
InChIKeyDQHGZCVJAXQIOO-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.40
Rot. Bonds5

About 2-ethyl-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline

2-ethyl-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 45250448) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 2-ethyl-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-ethyl-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID45250448
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name2-ethyl-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCCN1Cc2ccccc2CC1CN1CCC(COC)C1
InChIInChI=1S/C18H28N2O/c1-3-20-12-17-7-5-4-6-16(17)10-18(20)13-19-9-8-15(11-19)14-21-2/h4-7,15,18H,3,8-14H2,1-2H3
InChIKeyDQHGZCVJAXQIOO-UHFFFAOYSA-N
XLogP2.40
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-ethyl-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline (CID 45250448) is 2-ethyl-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-ethyl-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-ethyl-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline is CCN1Cc2ccccc2CC1CN1CCC(COC)C1.
What is the InChIKey of 2-ethyl-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is DQHGZCVJAXQIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-3-20-12-17-7-5-4-6-16(17)10-18(20)13-19-9-8-15(11-19)14-21-2/h4-7,15,18H,3,8-14H2,1-2H3.
What are the key properties of 2-ethyl-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline?
2-ethyl-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 288.44 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 45250448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).