(6R,6aS,11bS)-6-(2,3-dimethoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylate

C25H22NO4- — CID 7237553

IUPAC(6R,6aS,11bS)-6-(2,3-dimethoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylate
SMILESCOc1cccc([C@@H]2Nc3c(C(=O)[O-])cccc3[C@@H]3c4ccccc4C[C@@H]32)c1OC
InChIInChI=1S/C25H23NO4/c1-29-20-12-6-10-17(24(20)30-2)23-19-13-14-7-3-4-8-15(14)21(19)16-9-5-11-18(25(27)28)22(16)26-23/h3-12,19,21,23,26H,13H2,1-2H3,(H,27,28)/p-1/t19-,21-,23-/m0/s1
InChIKeyREQDACGXRQSKGJ-RRPUWOKSSA-M
MW400.45 g/mol
LogP3.54
Rot. Bonds4

About (6R,6aS,11bS)-6-(2,3-dimethoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylate

(6R,6aS,11bS)-6-(2,3-dimethoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylate (PubChem CID 7237553) has the molecular formula C25H22NO4- and a molecular weight of 400.45 g/mol. Its IUPAC name is (6R,6aS,11bS)-6-(2,3-dimethoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylate.

Molecular Properties

Compound Name(6R,6aS,11bS)-6-(2,3-dimethoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylate
PubChem CID7237553
Molecular FormulaC25H22NO4-
Molecular Weight400.45 g/mol
Exact Mass400.16
IUPAC Name(6R,6aS,11bS)-6-(2,3-dimethoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylate
SMILESCOc1cccc([C@@H]2Nc3c(C(=O)[O-])cccc3[C@@H]3c4ccccc4C[C@@H]32)c1OC
InChIInChI=1S/C25H23NO4/c1-29-20-12-6-10-17(24(20)30-2)23-19-13-14-7-3-4-8-15(14)21(19)16-9-5-11-18(25(27)28)22(16)26-23/h3-12,19,21,23,26H,13H2,1-2H3,(H,27,28)/p-1/t19-,21-,23-/m0/s1
InChIKeyREQDACGXRQSKGJ-RRPUWOKSSA-M
XLogP3.54
TPSA70.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6R,6aR,11bS)-6-(2,3-dimethoxyphenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 7479330
(6R,6aR,11bR)-6-(3-methylphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid
CID 126007137
(6S,6aS,11bR)-6-(4-chlorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid
CID 126004666
(6S,6aS,11bS)-6-(3-bromophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylic acid
CID 126001153
(3aS,4R,9bS)-8-bromo-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 51709238
(3aR,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 7111397
1-cyclopropyl-2,3-dimethoxybenzene
CID 22923325
2-methoxybenzoate;hydrochloride
CID 18793456
4-(2-methoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
CID 17242926
1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 140974945
6-(2-hydroxy-3-methoxy-5-nitrophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
CID 10202968
(6R,6aR,11bS)-6-(3,4-dimethoxyphenyl)-2-nitro-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline
CID 126004937

Frequently Asked Questions

What is the IUPAC name of (6R,6aS,11bS)-6-(2,3-dimethoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylate?
The IUPAC name of (6R,6aS,11bS)-6-(2,3-dimethoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylate (CID 7237553) is (6R,6aS,11bS)-6-(2,3-dimethoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylate.
What is the SMILES notation for (6R,6aS,11bS)-6-(2,3-dimethoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylate?
The canonical SMILES for (6R,6aS,11bS)-6-(2,3-dimethoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylate is COc1cccc([C@@H]2Nc3c(C(=O)[O-])cccc3[C@@H]3c4ccccc4C[C@@H]32)c1OC.
What is the InChIKey of (6R,6aS,11bS)-6-(2,3-dimethoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylate?
The InChIKey is REQDACGXRQSKGJ-RRPUWOKSSA-M. The full InChI is InChI=1S/C25H23NO4/c1-29-20-12-6-10-17(24(20)30-2)23-19-13-14-7-3-4-8-15(14)21(19)16-9-5-11-18(25(27)28)22(16)26-23/h3-12,19,21,23,26H,13H2,1-2H3,(H,27,28)/p-1/t19-,21-,23-/m0/s1.
What are the key properties of (6R,6aS,11bS)-6-(2,3-dimethoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylate?
(6R,6aS,11bS)-6-(2,3-dimethoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylate has a molecular weight of 400.45 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aS,11bS)-6-(2,3-dimethoxyphenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-4-carboxylate is sourced from PubChem (CID 7237553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).