methyl 4-[(6S,6aS,11bS)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoate

C24H20N2O4 — CID 7479287

IUPACmethyl 4-[(6S,6aS,11bS)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3c4ccccc4C[C@@H]32)cc1
InChIInChI=1S/C24H20N2O4/c1-30-24(27)15-8-6-14(7-9-15)23-20-12-16-4-2-3-5-18(16)22(20)19-13-17(26(28)29)10-11-21(19)25-23/h2-11,13,20,22-23,25H,12H2,1H3/t20-,22-,23+/m0/s1
InChIKeyDPPVYLGWQXIIRM-ACIOBRDBSA-N
MW400.43 g/mol
LogP4.85
Rot. Bonds3

About methyl 4-[(6S,6aS,11bS)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoate

methyl 4-[(6S,6aS,11bS)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoate (PubChem CID 7479287) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is methyl 4-[(6S,6aS,11bS)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6S,6aS,11bS)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoate
PubChem CID7479287
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Namemethyl 4-[(6S,6aS,11bS)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3c4ccccc4C[C@@H]32)cc1
InChIInChI=1S/C24H20N2O4/c1-30-24(27)15-8-6-14(7-9-15)23-20-12-16-4-2-3-5-18(16)22(20)19-13-17(26(28)29)10-11-21(19)25-23/h2-11,13,20,22-23,25H,12H2,1H3/t20-,22-,23+/m0/s1
InChIKeyDPPVYLGWQXIIRM-ACIOBRDBSA-N
XLogP4.85
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(6R,6aS,11bR)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoic acid
CID 7381746
(6S,6aR,11bS)-6-(4-bromophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 126002683
(6R,6aR,11bS)-6-(3,4-dimethoxyphenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 126004937
(6S,6aR,11bS)-6-(2,6-dichlorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 126002385
(6R,6aR,11bS)-6-(1,3-benzodioxol-5-yl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 126004349
(6R,6aR,11bS)-6-(2,3-dimethoxyphenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 7479330
(6S,6aS,11bS)-6-(2-fluorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 11906521
(6R,6aR,11bS)-6-(2-fluorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 7479270
methyl 4-[(1S,2S,10R,11R,12S)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-trien-10-yl]benzoate
CID 126003606
4-(2-methyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)benzoic acid
CID 58190109
(6R,6aR,11bS)-6-(2-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
CID 126343638
6-(2-hydroxy-3-methoxy-5-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
CID 10202968

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6S,6aS,11bS)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoate?
The IUPAC name of methyl 4-[(6S,6aS,11bS)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoate (CID 7479287) is methyl 4-[(6S,6aS,11bS)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[(6S,6aS,11bS)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoate?
The canonical SMILES for methyl 4-[(6S,6aS,11bS)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoate is COC(=O)c1ccc([C@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3c4ccccc4C[C@@H]32)cc1.
What is the InChIKey of methyl 4-[(6S,6aS,11bS)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoate?
The InChIKey is DPPVYLGWQXIIRM-ACIOBRDBSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-30-24(27)15-8-6-14(7-9-15)23-20-12-16-4-2-3-5-18(16)22(20)19-13-17(26(28)29)10-11-21(19)25-23/h2-11,13,20,22-23,25H,12H2,1H3/t20-,22-,23+/m0/s1.
What are the key properties of methyl 4-[(6S,6aS,11bS)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoate?
methyl 4-[(6S,6aS,11bS)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoate has a molecular weight of 400.43 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6S,6aS,11bS)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoate is sourced from PubChem (CID 7479287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).