(6R,6aR,11bS)-6-(1,3-benzodioxol-5-yl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline

C23H18N2O4 — CID 126004349

IUPAC(6R,6aR,11bS)-6-(1,3-benzodioxol-5-yl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
SMILESO=[N+]([O-])c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@H](c1ccc3c(c1)OCO3)N2
InChIInChI=1S/C23H18N2O4/c26-25(27)15-6-7-19-17(11-15)22-16-4-2-1-3-13(16)9-18(22)23(24-19)14-5-8-20-21(10-14)29-12-28-20/h1-8,10-11,18,22-24H,9,12H2/t18-,22+,23+/m1/s1
InChIKeySPAYYYHLFUSKBX-LEOXJPRUSA-N
MW386.41 g/mol
LogP4.79
Rot. Bonds2

About (6R,6aR,11bS)-6-(1,3-benzodioxol-5-yl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline

(6R,6aR,11bS)-6-(1,3-benzodioxol-5-yl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline (PubChem CID 126004349) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is (6R,6aR,11bS)-6-(1,3-benzodioxol-5-yl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline.

Molecular Properties

Compound Name(6R,6aR,11bS)-6-(1,3-benzodioxol-5-yl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
PubChem CID126004349
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Name(6R,6aR,11bS)-6-(1,3-benzodioxol-5-yl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
SMILESO=[N+]([O-])c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@H](c1ccc3c(c1)OCO3)N2
InChIInChI=1S/C23H18N2O4/c26-25(27)15-6-7-19-17(11-15)22-16-4-2-1-3-13(16)9-18(22)23(24-19)14-5-8-20-21(10-14)29-12-28-20/h1-8,10-11,18,22-24H,9,12H2/t18-,22+,23+/m1/s1
InChIKeySPAYYYHLFUSKBX-LEOXJPRUSA-N
XLogP4.79
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.79
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

(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
4-[(6R,6aS,11bR)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoic acid
CID 7381746
(6R,6aR,11bS)-6-(2-fluorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 7479270
(6S,6aS,11bS)-6-(2-fluorophenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 11906521
methyl 4-[(6S,6aS,11bS)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]benzoate
CID 7479287
(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-(2,3-dimethoxyphenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 7479330
(6R,6aR,11bS)-6-(2-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboxylic acid
CID 126343638
(1S,2R,10S,11R,12S)-10-(6-bromo-1,3-benzodioxol-5-yl)-5-nitro-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene
CID 126343528
6-(2-hydroxy-3-methoxy-5-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
CID 10202968
4-(2-methyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl)benzoic acid
CID 58190109

Frequently Asked Questions

What is the IUPAC name of (6R,6aR,11bS)-6-(1,3-benzodioxol-5-yl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline?
The IUPAC name of (6R,6aR,11bS)-6-(1,3-benzodioxol-5-yl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline (CID 126004349) is (6R,6aR,11bS)-6-(1,3-benzodioxol-5-yl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline.
What is the SMILES notation for (6R,6aR,11bS)-6-(1,3-benzodioxol-5-yl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline?
The canonical SMILES for (6R,6aR,11bS)-6-(1,3-benzodioxol-5-yl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline is O=[N+]([O-])c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@H](c1ccc3c(c1)OCO3)N2.
What is the InChIKey of (6R,6aR,11bS)-6-(1,3-benzodioxol-5-yl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline?
The InChIKey is SPAYYYHLFUSKBX-LEOXJPRUSA-N. The full InChI is InChI=1S/C23H18N2O4/c26-25(27)15-6-7-19-17(11-15)22-16-4-2-1-3-13(16)9-18(22)23(24-19)14-5-8-20-21(10-14)29-12-28-20/h1-8,10-11,18,22-24H,9,12H2/t18-,22+,23+/m1/s1.
What are the key properties of (6R,6aR,11bS)-6-(1,3-benzodioxol-5-yl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline?
(6R,6aR,11bS)-6-(1,3-benzodioxol-5-yl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline has a molecular weight of 386.41 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aR,11bS)-6-(1,3-benzodioxol-5-yl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline is sourced from PubChem (CID 126004349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).