[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 4-[(4-methylbenzoyl)amino]benzoate

C25H30N2O3 — CID 23889763

IUPAC[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 4-[(4-methylbenzoyl)amino]benzoate
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)OC[C@H]3CCCN4CCCC[C@H]34)cc2)cc1
InChIInChI=1S/C25H30N2O3/c1-18-7-9-19(10-8-18)24(28)26-22-13-11-20(12-14-22)25(29)30-17-21-5-4-16-27-15-3-2-6-23(21)27/h7-14,21,23H,2-6,15-17H2,1H3,(H,26,28)/t21-,23-/m1/s1
InChIKeyRTOILDXYEGJQEO-FYYLOGMGSA-N
MW406.53 g/mol
LogP4.67
Rot. Bonds5

About [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 4-[(4-methylbenzoyl)amino]benzoate

[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 4-[(4-methylbenzoyl)amino]benzoate (PubChem CID 23889763) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 4-[(4-methylbenzoyl)amino]benzoate.

Molecular Properties

Compound Name[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 4-[(4-methylbenzoyl)amino]benzoate
PubChem CID23889763
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 4-[(4-methylbenzoyl)amino]benzoate
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)OC[C@H]3CCCN4CCCC[C@H]34)cc2)cc1
InChIInChI=1S/C25H30N2O3/c1-18-7-9-19(10-8-18)24(28)26-22-13-11-20(12-14-22)25(29)30-17-21-5-4-16-27-15-3-2-6-23(21)27/h7-14,21,23H,2-6,15-17H2,1H3,(H,26,28)/t21-,23-/m1/s1
InChIKeyRTOILDXYEGJQEO-FYYLOGMGSA-N
XLogP4.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl 4-[(4-nitrobenzoyl)amino]benzoate;hydrochloride
CID 45480724
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2,4-dimethylbenzoate
CID 11872087
N-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 76607531
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-benzamidobenzamide
CID 163070461
N-[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-4-phenylbenzamide
CID 71755117
[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3,4-difluorobenzoate
CID 7299226
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-benzoylcarbamate
CID 11894603
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3-aminobenzoate
CID 928510
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 1,3-benzodioxole-5-carboxylate
CID 904969
[(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-hydroxybenzoate
CID 11915168
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(3,4-dichlorophenyl)carbamate
CID 11874209

Frequently Asked Questions

What is the IUPAC name of [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 4-[(4-methylbenzoyl)amino]benzoate?
The IUPAC name of [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 4-[(4-methylbenzoyl)amino]benzoate (CID 23889763) is [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 4-[(4-methylbenzoyl)amino]benzoate.
What is the SMILES notation for [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 4-[(4-methylbenzoyl)amino]benzoate?
The canonical SMILES for [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 4-[(4-methylbenzoyl)amino]benzoate is Cc1ccc(C(=O)Nc2ccc(C(=O)OC[C@H]3CCCN4CCCC[C@H]34)cc2)cc1.
What is the InChIKey of [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 4-[(4-methylbenzoyl)amino]benzoate?
The InChIKey is RTOILDXYEGJQEO-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-18-7-9-19(10-8-18)24(28)26-22-13-11-20(12-14-22)25(29)30-17-21-5-4-16-27-15-3-2-6-23(21)27/h7-14,21,23H,2-6,15-17H2,1H3,(H,26,28)/t21-,23-/m1/s1.
What are the key properties of [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 4-[(4-methylbenzoyl)amino]benzoate?
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 4-[(4-methylbenzoyl)amino]benzoate has a molecular weight of 406.53 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 4-[(4-methylbenzoyl)amino]benzoate is sourced from PubChem (CID 23889763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).