7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride

C17H21ClN2O4 — CID 120807788

IUPAC7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride
SMILESCC1(CN)CCN(C(=O)COc2ccc3ccc(=O)oc3c2)C1.Cl
InChIInChI=1S/C17H20N2O4.ClH/c1-17(10-18)6-7-19(11-17)15(20)9-22-13-4-2-12-3-5-16(21)23-14(12)8-13;/h2-5,8H,6-7,9-11,18H2,1H3;1H
InChIKeyGRKQAIXNBZFQRD-UHFFFAOYSA-N
MW352.82 g/mol
LogP1.79
Rot. Bonds4

About 7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride

7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride (PubChem CID 120807788) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is 7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride.

Molecular Properties

Compound Name7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride
PubChem CID120807788
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC Name7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride
SMILESCC1(CN)CCN(C(=O)COc2ccc3ccc(=O)oc3c2)C1.Cl
InChIInChI=1S/C17H20N2O4.ClH/c1-17(10-18)6-7-19(11-17)15(20)9-22-13-4-2-12-3-5-16(21)23-14(12)8-13;/h2-5,8H,6-7,9-11,18H2,1H3;1H
InChIKeyGRKQAIXNBZFQRD-UHFFFAOYSA-N
XLogP1.79
TPSA85.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride?
The IUPAC name of 7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride (CID 120807788) is 7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride.
What is the SMILES notation for 7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride?
The canonical SMILES for 7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride is CC1(CN)CCN(C(=O)COc2ccc3ccc(=O)oc3c2)C1.Cl.
What is the InChIKey of 7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride?
The InChIKey is GRKQAIXNBZFQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4.ClH/c1-17(10-18)6-7-19(11-17)15(20)9-22-13-4-2-12-3-5-16(21)23-14(12)8-13;/h2-5,8H,6-7,9-11,18H2,1H3;1H.
What are the key properties of 7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride?
7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride has a molecular weight of 352.82 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethoxy]chromen-2-one;hydrochloride is sourced from PubChem (CID 120807788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).