2-[[6-chloro-3-(3,6-dihydro-2H-pyran-4-yl)quinolin-4-yl]amino]-5-(hydroxymethyl)benzoic acid

C22H19ClN2O4 — CID 176600719

IUPAC2-[[6-chloro-3-(3,6-dihydro-2H-pyran-4-yl)quinolin-4-yl]amino]-5-(hydroxymethyl)benzoic acid
SMILESO=C(O)c1cc(CO)ccc1Nc1c(C2=CCOCC2)cnc2ccc(Cl)cc12
InChIInChI=1S/C22H19ClN2O4/c23-15-2-4-19-16(10-15)21(18(11-24-19)14-5-7-29-8-6-14)25-20-3-1-13(12-26)9-17(20)22(27)28/h1-5,9-11,26H,6-8,12H2,(H,24,25)(H,27,28)
InChIKeyDZSPWAFVPYDRGX-UHFFFAOYSA-N
MW410.86 g/mol
LogP4.63
Rot. Bonds5

About 2-[[6-chloro-3-(3,6-dihydro-2H-pyran-4-yl)quinolin-4-yl]amino]-5-(hydroxymethyl)benzoic acid

2-[[6-chloro-3-(3,6-dihydro-2H-pyran-4-yl)quinolin-4-yl]amino]-5-(hydroxymethyl)benzoic acid (PubChem CID 176600719) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is 2-[[6-chloro-3-(3,6-dihydro-2H-pyran-4-yl)quinolin-4-yl]amino]-5-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name2-[[6-chloro-3-(3,6-dihydro-2H-pyran-4-yl)quinolin-4-yl]amino]-5-(hydroxymethyl)benzoic acid
PubChem CID176600719
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Name2-[[6-chloro-3-(3,6-dihydro-2H-pyran-4-yl)quinolin-4-yl]amino]-5-(hydroxymethyl)benzoic acid
SMILESO=C(O)c1cc(CO)ccc1Nc1c(C2=CCOCC2)cnc2ccc(Cl)cc12
InChIInChI=1S/C22H19ClN2O4/c23-15-2-4-19-16(10-15)21(18(11-24-19)14-5-7-29-8-6-14)25-20-3-1-13(12-26)9-17(20)22(27)28/h1-5,9-11,26H,6-8,12H2,(H,24,25)(H,27,28)
InChIKeyDZSPWAFVPYDRGX-UHFFFAOYSA-N
XLogP4.63
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-3-(3,6-dihydro-2H-pyran-4-yl)quinolin-4-yl]amino]-5-(hydroxymethyl)benzoic acid?
The IUPAC name of 2-[[6-chloro-3-(3,6-dihydro-2H-pyran-4-yl)quinolin-4-yl]amino]-5-(hydroxymethyl)benzoic acid (CID 176600719) is 2-[[6-chloro-3-(3,6-dihydro-2H-pyran-4-yl)quinolin-4-yl]amino]-5-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 2-[[6-chloro-3-(3,6-dihydro-2H-pyran-4-yl)quinolin-4-yl]amino]-5-(hydroxymethyl)benzoic acid?
The canonical SMILES for 2-[[6-chloro-3-(3,6-dihydro-2H-pyran-4-yl)quinolin-4-yl]amino]-5-(hydroxymethyl)benzoic acid is O=C(O)c1cc(CO)ccc1Nc1c(C2=CCOCC2)cnc2ccc(Cl)cc12.
What is the InChIKey of 2-[[6-chloro-3-(3,6-dihydro-2H-pyran-4-yl)quinolin-4-yl]amino]-5-(hydroxymethyl)benzoic acid?
The InChIKey is DZSPWAFVPYDRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c23-15-2-4-19-16(10-15)21(18(11-24-19)14-5-7-29-8-6-14)25-20-3-1-13(12-26)9-17(20)22(27)28/h1-5,9-11,26H,6-8,12H2,(H,24,25)(H,27,28).
What are the key properties of 2-[[6-chloro-3-(3,6-dihydro-2H-pyran-4-yl)quinolin-4-yl]amino]-5-(hydroxymethyl)benzoic acid?
2-[[6-chloro-3-(3,6-dihydro-2H-pyran-4-yl)quinolin-4-yl]amino]-5-(hydroxymethyl)benzoic acid has a molecular weight of 410.86 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-3-(3,6-dihydro-2H-pyran-4-yl)quinolin-4-yl]amino]-5-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 176600719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).