3-[[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]oxiran-2-yl]methyl]-7,8-dihydroxy-4-methylchromen-2-one

C25H28N2O5 — CID 123990831

IUPAC3-[[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]oxiran-2-yl]methyl]-7,8-dihydroxy-4-methylchromen-2-one
SMILESCc1c(CC2OC2N2CCC(c3cccc(CN)c3)CC2)c(=O)oc2c(O)c(O)ccc12
InChIInChI=1S/C25H28N2O5/c1-14-18-5-6-20(28)22(29)23(18)32-25(30)19(14)12-21-24(31-21)27-9-7-16(8-10-27)17-4-2-3-15(11-17)13-26/h2-6,11,16,21,24,28-29H,7-10,12-13,26H2,1H3
InChIKeyLHBXQQSMMHOASK-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.12
Rot. Bonds5

About 3-[[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]oxiran-2-yl]methyl]-7,8-dihydroxy-4-methylchromen-2-one

3-[[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]oxiran-2-yl]methyl]-7,8-dihydroxy-4-methylchromen-2-one (PubChem CID 123990831) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 3-[[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]oxiran-2-yl]methyl]-7,8-dihydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-[[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]oxiran-2-yl]methyl]-7,8-dihydroxy-4-methylchromen-2-one
PubChem CID123990831
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name3-[[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]oxiran-2-yl]methyl]-7,8-dihydroxy-4-methylchromen-2-one
SMILESCc1c(CC2OC2N2CCC(c3cccc(CN)c3)CC2)c(=O)oc2c(O)c(O)ccc12
InChIInChI=1S/C25H28N2O5/c1-14-18-5-6-20(28)22(29)23(18)32-25(30)19(14)12-21-24(31-21)27-9-7-16(8-10-27)17-4-2-3-15(11-17)13-26/h2-6,11,16,21,24,28-29H,7-10,12-13,26H2,1H3
InChIKeyLHBXQQSMMHOASK-UHFFFAOYSA-N
XLogP3.12
TPSA112.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]oxiran-2-yl]methyl]-7,8-dihydroxy-4-methylchromen-2-one?
The IUPAC name of 3-[[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]oxiran-2-yl]methyl]-7,8-dihydroxy-4-methylchromen-2-one (CID 123990831) is 3-[[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]oxiran-2-yl]methyl]-7,8-dihydroxy-4-methylchromen-2-one.
What is the SMILES notation for 3-[[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]oxiran-2-yl]methyl]-7,8-dihydroxy-4-methylchromen-2-one?
The canonical SMILES for 3-[[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]oxiran-2-yl]methyl]-7,8-dihydroxy-4-methylchromen-2-one is Cc1c(CC2OC2N2CCC(c3cccc(CN)c3)CC2)c(=O)oc2c(O)c(O)ccc12.
What is the InChIKey of 3-[[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]oxiran-2-yl]methyl]-7,8-dihydroxy-4-methylchromen-2-one?
The InChIKey is LHBXQQSMMHOASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-14-18-5-6-20(28)22(29)23(18)32-25(30)19(14)12-21-24(31-21)27-9-7-16(8-10-27)17-4-2-3-15(11-17)13-26/h2-6,11,16,21,24,28-29H,7-10,12-13,26H2,1H3.
What are the key properties of 3-[[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]oxiran-2-yl]methyl]-7,8-dihydroxy-4-methylchromen-2-one?
3-[[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]oxiran-2-yl]methyl]-7,8-dihydroxy-4-methylchromen-2-one has a molecular weight of 436.51 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]oxiran-2-yl]methyl]-7,8-dihydroxy-4-methylchromen-2-one is sourced from PubChem (CID 123990831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).