(2S)-6-(1-hydroxypropyl)-2-[4-(1,2,3,4-tetrahydroquinolin-3-yl)phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C26H32N2O3 — CID 146504911

IUPAC(2S)-6-(1-hydroxypropyl)-2-[4-(1,2,3,4-tetrahydroquinolin-3-yl)phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCCC(O)N1CCC2(CC1)C[C@@]2(C(=O)O)c1ccc(C2CNc3ccccc3C2)cc1
InChIInChI=1S/C26H32N2O3/c1-2-23(29)28-13-11-25(12-14-28)17-26(25,24(30)31)21-9-7-18(8-10-21)20-15-19-5-3-4-6-22(19)27-16-20/h3-10,20,23,27,29H,2,11-17H2,1H3,(H,30,31)/t20?,23?,26-/m0/s1
InChIKeyRCJXQYMUVWKSTJ-CQEMHVLCSA-N
MW420.55 g/mol
LogP3.98
Rot. Bonds5

About (2S)-6-(1-hydroxypropyl)-2-[4-(1,2,3,4-tetrahydroquinolin-3-yl)phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid

(2S)-6-(1-hydroxypropyl)-2-[4-(1,2,3,4-tetrahydroquinolin-3-yl)phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 146504911) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is (2S)-6-(1-hydroxypropyl)-2-[4-(1,2,3,4-tetrahydroquinolin-3-yl)phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-(1-hydroxypropyl)-2-[4-(1,2,3,4-tetrahydroquinolin-3-yl)phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID146504911
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name(2S)-6-(1-hydroxypropyl)-2-[4-(1,2,3,4-tetrahydroquinolin-3-yl)phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCCC(O)N1CCC2(CC1)C[C@@]2(C(=O)O)c1ccc(C2CNc3ccccc3C2)cc1
InChIInChI=1S/C26H32N2O3/c1-2-23(29)28-13-11-25(12-14-28)17-26(25,24(30)31)21-9-7-18(8-10-21)20-15-19-5-3-4-6-22(19)27-16-20/h3-10,20,23,27,29H,2,11-17H2,1H3,(H,30,31)/t20?,23?,26-/m0/s1
InChIKeyRCJXQYMUVWKSTJ-CQEMHVLCSA-N
XLogP3.98
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-(1-hydroxypropyl)-2-[4-(1,2,3,4-tetrahydroquinolin-3-yl)phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of (2S)-6-(1-hydroxypropyl)-2-[4-(1,2,3,4-tetrahydroquinolin-3-yl)phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 146504911) is (2S)-6-(1-hydroxypropyl)-2-[4-(1,2,3,4-tetrahydroquinolin-3-yl)phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for (2S)-6-(1-hydroxypropyl)-2-[4-(1,2,3,4-tetrahydroquinolin-3-yl)phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for (2S)-6-(1-hydroxypropyl)-2-[4-(1,2,3,4-tetrahydroquinolin-3-yl)phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid is CCC(O)N1CCC2(CC1)C[C@@]2(C(=O)O)c1ccc(C2CNc3ccccc3C2)cc1.
What is the InChIKey of (2S)-6-(1-hydroxypropyl)-2-[4-(1,2,3,4-tetrahydroquinolin-3-yl)phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is RCJXQYMUVWKSTJ-CQEMHVLCSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-2-23(29)28-13-11-25(12-14-28)17-26(25,24(30)31)21-9-7-18(8-10-21)20-15-19-5-3-4-6-22(19)27-16-20/h3-10,20,23,27,29H,2,11-17H2,1H3,(H,30,31)/t20?,23?,26-/m0/s1.
What are the key properties of (2S)-6-(1-hydroxypropyl)-2-[4-(1,2,3,4-tetrahydroquinolin-3-yl)phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
(2S)-6-(1-hydroxypropyl)-2-[4-(1,2,3,4-tetrahydroquinolin-3-yl)phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 420.55 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(1-hydroxypropyl)-2-[4-(1,2,3,4-tetrahydroquinolin-3-yl)phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 146504911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).