(3R,8S)-8-benzhydryl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-carboxylic acid

C23H27NO2 — CID 10385431

IUPAC(3R,8S)-8-benzhydryl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCC2C[C@@H](C(c3ccccc3)c3ccccc3)CCN2C1
InChIInChI=1S/C23H27NO2/c25-23(26)20-11-12-21-15-19(13-14-24(21)16-20)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-22H,11-16H2,(H,25,26)/t19-,20+,21?/m0/s1
InChIKeyRUPOWHOOSCMNSP-MCOCGALXSA-N
MW349.47 g/mol
LogP4.39
Rot. Bonds4

About (3R,8S)-8-benzhydryl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-carboxylic acid

(3R,8S)-8-benzhydryl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-carboxylic acid (PubChem CID 10385431) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is (3R,8S)-8-benzhydryl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,8S)-8-benzhydryl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-carboxylic acid
PubChem CID10385431
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name(3R,8S)-8-benzhydryl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCC2C[C@@H](C(c3ccccc3)c3ccccc3)CCN2C1
InChIInChI=1S/C23H27NO2/c25-23(26)20-11-12-21-15-19(13-14-24(21)16-20)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-22H,11-16H2,(H,25,26)/t19-,20+,21?/m0/s1
InChIKeyRUPOWHOOSCMNSP-MCOCGALXSA-N
XLogP4.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,8S)-8-benzhydryl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-carboxylic acid?
The IUPAC name of (3R,8S)-8-benzhydryl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-carboxylic acid (CID 10385431) is (3R,8S)-8-benzhydryl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-carboxylic acid.
What is the SMILES notation for (3R,8S)-8-benzhydryl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-carboxylic acid?
The canonical SMILES for (3R,8S)-8-benzhydryl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-carboxylic acid is O=C(O)[C@@H]1CCC2C[C@@H](C(c3ccccc3)c3ccccc3)CCN2C1.
What is the InChIKey of (3R,8S)-8-benzhydryl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-carboxylic acid?
The InChIKey is RUPOWHOOSCMNSP-MCOCGALXSA-N. The full InChI is InChI=1S/C23H27NO2/c25-23(26)20-11-12-21-15-19(13-14-24(21)16-20)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-22H,11-16H2,(H,25,26)/t19-,20+,21?/m0/s1.
What are the key properties of (3R,8S)-8-benzhydryl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-carboxylic acid?
(3R,8S)-8-benzhydryl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-carboxylic acid has a molecular weight of 349.47 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S)-8-benzhydryl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-carboxylic acid is sourced from PubChem (CID 10385431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).