2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-carboxylic acid

C18H21N3O4 — CID 22666067

IUPAC2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-carboxylic acid
SMILESNc1ccc(C(O)CNCC2CCc3cc(C(=O)O)ccc3O2)cn1
InChIInChI=1S/C18H21N3O4/c19-17-6-3-13(8-21-17)15(22)10-20-9-14-4-1-11-7-12(18(23)24)2-5-16(11)25-14/h2-3,5-8,14-15,20,22H,1,4,9-10H2,(H2,19,21)(H,23,24)
InChIKeyOTXHUVTYEVIXMX-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.38
Rot. Bonds6

About 2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-carboxylic acid

2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-carboxylic acid (PubChem CID 22666067) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-carboxylic acid.

Molecular Properties

Compound Name2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-carboxylic acid
PubChem CID22666067
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-carboxylic acid
SMILESNc1ccc(C(O)CNCC2CCc3cc(C(=O)O)ccc3O2)cn1
InChIInChI=1S/C18H21N3O4/c19-17-6-3-13(8-21-17)15(22)10-20-9-14-4-1-11-7-12(18(23)24)2-5-16(11)25-14/h2-3,5-8,14-15,20,22H,1,4,9-10H2,(H2,19,21)(H,23,24)
InChIKeyOTXHUVTYEVIXMX-UHFFFAOYSA-N
XLogP1.38
TPSA117.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-carboxylic acid?
The IUPAC name of 2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-carboxylic acid (CID 22666067) is 2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-carboxylic acid.
What is the SMILES notation for 2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-carboxylic acid?
The canonical SMILES for 2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-carboxylic acid is Nc1ccc(C(O)CNCC2CCc3cc(C(=O)O)ccc3O2)cn1.
What is the InChIKey of 2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-carboxylic acid?
The InChIKey is OTXHUVTYEVIXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c19-17-6-3-13(8-21-17)15(22)10-20-9-14-4-1-11-7-12(18(23)24)2-5-16(11)25-14/h2-3,5-8,14-15,20,22H,1,4,9-10H2,(H2,19,21)(H,23,24).
What are the key properties of 2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-carboxylic acid?
2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 1.38, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-carboxylic acid is sourced from PubChem (CID 22666067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).