2-[4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-2-phenylacetic acid

C24H30N2O4 — CID 68534386

IUPAC2-[4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-2-phenylacetic acid
SMILESCc1ccc2c(c1O)CC(C1CCN(C(C(=O)O)c3ccccc3)CC1)OC2CN
InChIInChI=1S/C24H30N2O4/c1-15-7-8-18-19(23(15)27)13-20(30-21(18)14-25)16-9-11-26(12-10-16)22(24(28)29)17-5-3-2-4-6-17/h2-8,16,20-22,27H,9-14,25H2,1H3,(H,28,29)
InChIKeyXBLDUOXNGORQLX-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.18
Rot. Bonds5

About 2-[4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-2-phenylacetic acid

2-[4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-2-phenylacetic acid (PubChem CID 68534386) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-[4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-2-phenylacetic acid
PubChem CID68534386
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name2-[4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-2-phenylacetic acid
SMILESCc1ccc2c(c1O)CC(C1CCN(C(C(=O)O)c3ccccc3)CC1)OC2CN
InChIInChI=1S/C24H30N2O4/c1-15-7-8-18-19(23(15)27)13-20(30-21(18)14-25)16-9-11-26(12-10-16)22(24(28)29)17-5-3-2-4-6-17/h2-8,16,20-22,27H,9-14,25H2,1H3,(H,28,29)
InChIKeyXBLDUOXNGORQLX-UHFFFAOYSA-N
XLogP3.18
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-2-phenylacetic acid?
The IUPAC name of 2-[4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-2-phenylacetic acid (CID 68534386) is 2-[4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-2-phenylacetic acid is Cc1ccc2c(c1O)CC(C1CCN(C(C(=O)O)c3ccccc3)CC1)OC2CN.
What is the InChIKey of 2-[4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-2-phenylacetic acid?
The InChIKey is XBLDUOXNGORQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-15-7-8-18-19(23(15)27)13-20(30-21(18)14-25)16-9-11-26(12-10-16)22(24(28)29)17-5-3-2-4-6-17/h2-8,16,20-22,27H,9-14,25H2,1H3,(H,28,29).
What are the key properties of 2-[4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-2-phenylacetic acid?
2-[4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-2-phenylacetic acid has a molecular weight of 410.51 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(aminomethyl)-5-hydroxy-6-methyl-3,4-dihydro-1H-isochromen-3-yl]piperidin-1-yl]-2-phenylacetic acid is sourced from PubChem (CID 68534386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).