(5aR)-2,4,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid

C21H31NO3 — CID 59904491

IUPAC(5aR)-2,4,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
SMILESCC1C[C@H]2NC(=O)C=CC2(C)C2CCC3(C)C(CC(C)C3C(=O)O)C12
InChIInChI=1S/C21H31NO3/c1-11-10-15-20(3,8-6-16(23)22-15)13-5-7-21(4)14(17(11)13)9-12(2)18(21)19(24)25/h6,8,11-15,17-18H,5,7,9-10H2,1-4H3,(H,22,23)(H,24,25)/t11?,12?,13?,14?,15-,17?,18?,20?,21?/m1/s1
InChIKeyQQQNNBFUXLFGJH-NUVGISCDSA-N
MW345.48 g/mol
LogP3.48
Rot. Bonds1

About (5aR)-2,4,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid

(5aR)-2,4,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid (PubChem CID 59904491) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is (5aR)-2,4,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(5aR)-2,4,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
PubChem CID59904491
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name(5aR)-2,4,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
SMILESCC1C[C@H]2NC(=O)C=CC2(C)C2CCC3(C)C(CC(C)C3C(=O)O)C12
InChIInChI=1S/C21H31NO3/c1-11-10-15-20(3,8-6-16(23)22-15)13-5-7-21(4)14(17(11)13)9-12(2)18(21)19(24)25/h6,8,11-15,17-18H,5,7,9-10H2,1-4H3,(H,22,23)(H,24,25)/t11?,12?,13?,14?,15-,17?,18?,20?,21?/m1/s1
InChIKeyQQQNNBFUXLFGJH-NUVGISCDSA-N
XLogP3.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (5aR)-2,4,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR)-2,4,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid?
The IUPAC name of (5aR)-2,4,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid (CID 59904491) is (5aR)-2,4,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid.
What is the SMILES notation for (5aR)-2,4,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid?
The canonical SMILES for (5aR)-2,4,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid is CC1C[C@H]2NC(=O)C=CC2(C)C2CCC3(C)C(CC(C)C3C(=O)O)C12.
What is the InChIKey of (5aR)-2,4,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid?
The InChIKey is QQQNNBFUXLFGJH-NUVGISCDSA-N. The full InChI is InChI=1S/C21H31NO3/c1-11-10-15-20(3,8-6-16(23)22-15)13-5-7-21(4)14(17(11)13)9-12(2)18(21)19(24)25/h6,8,11-15,17-18H,5,7,9-10H2,1-4H3,(H,22,23)(H,24,25)/t11?,12?,13?,14?,15-,17?,18?,20?,21?/m1/s1.
What are the key properties of (5aR)-2,4,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid?
(5aR)-2,4,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid has a molecular weight of 345.48 g/mol, XLogP of 3.48, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR)-2,4,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid is sourced from PubChem (CID 59904491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).