methyl 4-[(6R,6aS,10aR)-2-chloro-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]benzoate

C21H22ClNO2 — CID 154081190

IUPACmethyl 4-[(6R,6aS,10aR)-2-chloro-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2Nc3ccc(Cl)cc3[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C21H22ClNO2/c1-25-21(24)14-8-6-13(7-9-14)20-17-5-3-2-4-16(17)18-12-15(22)10-11-19(18)23-20/h6-12,16-17,20,23H,2-5H2,1H3/t16-,17+,20+/m1/s1
InChIKeyGHVJSHNNYDPVKR-UWVAXJGDSA-N
MW355.87 g/mol
LogP5.57
Rot. Bonds2

About methyl 4-[(6R,6aS,10aR)-2-chloro-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]benzoate

methyl 4-[(6R,6aS,10aR)-2-chloro-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]benzoate (PubChem CID 154081190) has the molecular formula C21H22ClNO2 and a molecular weight of 355.87 g/mol. Its IUPAC name is methyl 4-[(6R,6aS,10aR)-2-chloro-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6R,6aS,10aR)-2-chloro-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]benzoate
PubChem CID154081190
Molecular FormulaC21H22ClNO2
Molecular Weight355.87 g/mol
Exact Mass355.13
IUPAC Namemethyl 4-[(6R,6aS,10aR)-2-chloro-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2Nc3ccc(Cl)cc3[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C21H22ClNO2/c1-25-21(24)14-8-6-13(7-9-14)20-17-5-3-2-4-16(17)18-12-15(22)10-11-19(18)23-20/h6-12,16-17,20,23H,2-5H2,1H3/t16-,17+,20+/m1/s1
InChIKeyGHVJSHNNYDPVKR-UWVAXJGDSA-N
XLogP5.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.87
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[(6R,6aS,10aR)-2-chloro-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]benzoate with MolForge

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Related Compounds

methyl (3aS,4S,9bR)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 124677775
methyl 4-[(6S,6aS,10aR)-2-ethyl-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]-3-fluorobenzoate
CID 154081186
4-[(4aS,10bS)-9-chloro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzoic acid
CID 46367352
4-[(3aS,4R,9bR)-8-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 71766413
methyl 4-[(3aS,4R,9bS)-8-acetyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7111452
methyl 4-[(3aS,4R,9bR)-8-(cyclopropylmethoxy)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-3-methylbenzoate
CID 154233016
(4aS,5S,10bS)-9-chloro-5-(4-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 92878413
methyl 4-[(3aR,4S,9bR)-8-bromo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7237228
ethyl (3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylate
CID 92525482
methyl 4-[(1R,9S,10R)-8-azatetracyclo[8.7.0.02,7.014,17]heptadeca-2,4,6,14(17),15-pentaen-9-yl]benzoate
CID 143004699
[(3aS,4S,9bS)-8-chloro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl]-phenylmethanone
CID 92525481
4-[(3aR,4S,9bS)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11885436

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6R,6aS,10aR)-2-chloro-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]benzoate?
The IUPAC name of methyl 4-[(6R,6aS,10aR)-2-chloro-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]benzoate (CID 154081190) is methyl 4-[(6R,6aS,10aR)-2-chloro-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[(6R,6aS,10aR)-2-chloro-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]benzoate?
The canonical SMILES for methyl 4-[(6R,6aS,10aR)-2-chloro-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]benzoate is COC(=O)c1ccc([C@@H]2Nc3ccc(Cl)cc3[C@@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of methyl 4-[(6R,6aS,10aR)-2-chloro-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]benzoate?
The InChIKey is GHVJSHNNYDPVKR-UWVAXJGDSA-N. The full InChI is InChI=1S/C21H22ClNO2/c1-25-21(24)14-8-6-13(7-9-14)20-17-5-3-2-4-16(17)18-12-15(22)10-11-19(18)23-20/h6-12,16-17,20,23H,2-5H2,1H3/t16-,17+,20+/m1/s1.
What are the key properties of methyl 4-[(6R,6aS,10aR)-2-chloro-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]benzoate?
methyl 4-[(6R,6aS,10aR)-2-chloro-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]benzoate has a molecular weight of 355.87 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6R,6aS,10aR)-2-chloro-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-6-yl]benzoate is sourced from PubChem (CID 154081190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).