3-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one;hydrochloride

C21H29ClN2O4 — CID 119593452

IUPAC3-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one;hydrochloride
SMILESCOc1ccc2c(C)c(CCC(=O)N3CCCC(C(C)N)C3)c(=O)oc2c1.Cl
InChIInChI=1S/C21H28N2O4.ClH/c1-13-17-7-6-16(26-3)11-19(17)27-21(25)18(13)8-9-20(24)23-10-4-5-15(12-23)14(2)22;/h6-7,11,14-15H,4-5,8-10,12,22H2,1-3H3;1H
InChIKeySCOSJKDYNRLZEU-UHFFFAOYSA-N
MW408.93 g/mol
LogP3.05
Rot. Bonds5

About 3-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one;hydrochloride

3-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one;hydrochloride (PubChem CID 119593452) has the molecular formula C21H29ClN2O4 and a molecular weight of 408.93 g/mol. Its IUPAC name is 3-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one;hydrochloride.

Molecular Properties

Compound Name3-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one;hydrochloride
PubChem CID119593452
Molecular FormulaC21H29ClN2O4
Molecular Weight408.93 g/mol
Exact Mass408.18
IUPAC Name3-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one;hydrochloride
SMILESCOc1ccc2c(C)c(CCC(=O)N3CCCC(C(C)N)C3)c(=O)oc2c1.Cl
InChIInChI=1S/C21H28N2O4.ClH/c1-13-17-7-6-16(26-3)11-19(17)27-21(25)18(13)8-9-20(24)23-10-4-5-15(12-23)14(2)22;/h6-7,11,14-15H,4-5,8-10,12,22H2,1-3H3;1H
InChIKeySCOSJKDYNRLZEU-UHFFFAOYSA-N
XLogP3.05
TPSA85.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-4-methyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)chromen-2-one
CID 4914201
3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 119635712
3-[3-(4-cyclopentylpiperazin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 134020798
7-methoxy-4-methyl-3-[3-(2-methylmorpholin-4-yl)-3-oxopropyl]chromen-2-one
CID 51296291
(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]pyrrolidine-2-carboxamide
CID 39889964
ethyl 1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylate
CID 46689733
(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 40653207
(1S,9S)-11-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163050969
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 4902462
7-methoxy-4-methyl-3-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]chromen-2-one
CID 38028067
(3R)-1-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylic acid
CID 40854959
3-[3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 39138075

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one;hydrochloride?
The IUPAC name of 3-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one;hydrochloride (CID 119593452) is 3-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one;hydrochloride.
What is the SMILES notation for 3-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one;hydrochloride?
The canonical SMILES for 3-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one;hydrochloride is COc1ccc2c(C)c(CCC(=O)N3CCCC(C(C)N)C3)c(=O)oc2c1.Cl.
What is the InChIKey of 3-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one;hydrochloride?
The InChIKey is SCOSJKDYNRLZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4.ClH/c1-13-17-7-6-16(26-3)11-19(17)27-21(25)18(13)8-9-20(24)23-10-4-5-15(12-23)14(2)22;/h6-7,11,14-15H,4-5,8-10,12,22H2,1-3H3;1H.
What are the key properties of 3-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one;hydrochloride?
3-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one;hydrochloride has a molecular weight of 408.93 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one;hydrochloride is sourced from PubChem (CID 119593452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).