[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (1S)-2,2-diphenylcyclopropane-1-carboxylate

C26H31NO2 — CID 11873393

IUPAC[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (1S)-2,2-diphenylcyclopropane-1-carboxylate
SMILESO=C(OC[C@@H]1CCCN2CCCC[C@H]12)[C@H]1CC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H31NO2/c28-25(29-19-20-10-9-17-27-16-8-7-15-24(20)27)23-18-26(23,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-6,11-14,20,23-24H,7-10,15-19H2/t20-,23+,24+/m0/s1
InChIKeyKHFKPQUVHDDJDC-TUACAJSNSA-N
MW389.54 g/mol
LogP4.80
Rot. Bonds5

About [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (1S)-2,2-diphenylcyclopropane-1-carboxylate

[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (1S)-2,2-diphenylcyclopropane-1-carboxylate (PubChem CID 11873393) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (1S)-2,2-diphenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (1S)-2,2-diphenylcyclopropane-1-carboxylate
PubChem CID11873393
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Name[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (1S)-2,2-diphenylcyclopropane-1-carboxylate
SMILESO=C(OC[C@@H]1CCCN2CCCC[C@H]12)[C@H]1CC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H31NO2/c28-25(29-19-20-10-9-17-27-16-8-7-15-24(20)27)23-18-26(23,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-6,11-14,20,23-24H,7-10,15-19H2/t20-,23+,24+/m0/s1
InChIKeyKHFKPQUVHDDJDC-TUACAJSNSA-N
XLogP4.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (1S)-2,2-diphenylcyclopropane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-benzoylcarbamate
CID 11894603
2-piperidin-1-ylethyl (1S)-2,2-diphenylcyclopropane-1-carboxylate
CID 76961064
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-hydroxybenzoate
CID 11915168
benzyl (1R)-2,2-diphenylcyclopropane-1-carboxylate
CID 177499812
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate
CID 929092
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate
CID 11873105
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-benzamidoacetate
CID 673400
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-phenylsulfanylpropanoate
CID 10980529
cis-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (1S,2R)-2-bromo-1-methylcyclopropane-1-carboxylate
CID 11875175
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-piperidine-2-carboxylate
CID 11911375
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-naphthalen-1-ylacetate
CID 905125
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (3R)-piperidine-3-carboxylate
CID 7707948

Frequently Asked Questions

What is the IUPAC name of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (1S)-2,2-diphenylcyclopropane-1-carboxylate?
The IUPAC name of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (1S)-2,2-diphenylcyclopropane-1-carboxylate (CID 11873393) is [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (1S)-2,2-diphenylcyclopropane-1-carboxylate.
What is the SMILES notation for [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (1S)-2,2-diphenylcyclopropane-1-carboxylate?
The canonical SMILES for [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (1S)-2,2-diphenylcyclopropane-1-carboxylate is O=C(OC[C@@H]1CCCN2CCCC[C@H]12)[C@H]1CC1(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (1S)-2,2-diphenylcyclopropane-1-carboxylate?
The InChIKey is KHFKPQUVHDDJDC-TUACAJSNSA-N. The full InChI is InChI=1S/C26H31NO2/c28-25(29-19-20-10-9-17-27-16-8-7-15-24(20)27)23-18-26(23,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-6,11-14,20,23-24H,7-10,15-19H2/t20-,23+,24+/m0/s1.
What are the key properties of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (1S)-2,2-diphenylcyclopropane-1-carboxylate?
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (1S)-2,2-diphenylcyclopropane-1-carboxylate has a molecular weight of 389.54 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (1S)-2,2-diphenylcyclopropane-1-carboxylate is sourced from PubChem (CID 11873393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).