2-[4-[(4aS,5S,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetic acid

C20H21NO3 — CID 127024700

IUPAC2-[4-[(4aS,5S,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc([C@H]2Nc3ccccc3[C@H]3OCCC[C@@H]23)cc1
InChIInChI=1S/C20H21NO3/c22-18(23)12-13-7-9-14(10-8-13)19-16-5-3-11-24-20(16)15-4-1-2-6-17(15)21-19/h1-2,4,6-10,16,19-21H,3,5,11-12H2,(H,22,23)/t16-,19+,20+/m0/s1
InChIKeyCGEYRFXCMKOAJZ-PWIZWCRZSA-N
MW323.39 g/mol
LogP3.95
Rot. Bonds3

About 2-[4-[(4aS,5S,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetic acid

2-[4-[(4aS,5S,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetic acid (PubChem CID 127024700) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-[4-[(4aS,5S,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4aS,5S,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetic acid
PubChem CID127024700
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name2-[4-[(4aS,5S,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc([C@H]2Nc3ccccc3[C@H]3OCCC[C@@H]23)cc1
InChIInChI=1S/C20H21NO3/c22-18(23)12-13-7-9-14(10-8-13)19-16-5-3-11-24-20(16)15-4-1-2-6-17(15)21-19/h1-2,4,6-10,16,19-21H,3,5,11-12H2,(H,22,23)/t16-,19+,20+/m0/s1
InChIKeyCGEYRFXCMKOAJZ-PWIZWCRZSA-N
XLogP3.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4aS,5S,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4aS,5S,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetic acid (CID 127024700) is 2-[4-[(4aS,5S,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4aS,5S,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4aS,5S,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetic acid is O=C(O)Cc1ccc([C@H]2Nc3ccccc3[C@H]3OCCC[C@@H]23)cc1.
What is the InChIKey of 2-[4-[(4aS,5S,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetic acid?
The InChIKey is CGEYRFXCMKOAJZ-PWIZWCRZSA-N. The full InChI is InChI=1S/C20H21NO3/c22-18(23)12-13-7-9-14(10-8-13)19-16-5-3-11-24-20(16)15-4-1-2-6-17(15)21-19/h1-2,4,6-10,16,19-21H,3,5,11-12H2,(H,22,23)/t16-,19+,20+/m0/s1.
What are the key properties of 2-[4-[(4aS,5S,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetic acid?
2-[4-[(4aS,5S,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetic acid has a molecular weight of 323.39 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4aS,5S,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenyl]acetic acid is sourced from PubChem (CID 127024700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).