ethyl (3aS,3bR,4S,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-4-carboxylate

C21H31NO4 — CID 70144605

IUPACethyl (3aS,3bR,4S,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-4-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H]2NC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C21H31NO4/c1-4-26-19(25)12-11-15-20(2,10-8-17(24)22-15)14-7-9-21(3)13(18(12)14)5-6-16(21)23/h12-15,18H,4-11H2,1-3H3,(H,22,24)/t12-,13-,14-,15+,18-,20+,21-/m0/s1
InChIKeyMFTVKPQCPVHEDX-NRMJXNIDSA-N
MW361.48 g/mol
LogP2.87
Rot. Bonds2

About ethyl (3aS,3bR,4S,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-4-carboxylate

ethyl (3aS,3bR,4S,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-4-carboxylate (PubChem CID 70144605) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is ethyl (3aS,3bR,4S,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,3bR,4S,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-4-carboxylate
PubChem CID70144605
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Nameethyl (3aS,3bR,4S,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-4-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H]2NC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C21H31NO4/c1-4-26-19(25)12-11-15-20(2,10-8-17(24)22-15)14-7-9-21(3)13(18(12)14)5-6-16(21)23/h12-15,18H,4-11H2,1-3H3,(H,22,24)/t12-,13-,14-,15+,18-,20+,21-/m0/s1
InChIKeyMFTVKPQCPVHEDX-NRMJXNIDSA-N
XLogP2.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3aS,3bR,4S,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,3bR,4S,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-4-carboxylate?
The IUPAC name of ethyl (3aS,3bR,4S,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-4-carboxylate (CID 70144605) is ethyl (3aS,3bR,4S,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-4-carboxylate.
What is the SMILES notation for ethyl (3aS,3bR,4S,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-4-carboxylate?
The canonical SMILES for ethyl (3aS,3bR,4S,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-4-carboxylate is CCOC(=O)[C@H]1C[C@H]2NC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12.
What is the InChIKey of ethyl (3aS,3bR,4S,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-4-carboxylate?
The InChIKey is MFTVKPQCPVHEDX-NRMJXNIDSA-N. The full InChI is InChI=1S/C21H31NO4/c1-4-26-19(25)12-11-15-20(2,10-8-17(24)22-15)14-7-9-21(3)13(18(12)14)5-6-16(21)23/h12-15,18H,4-11H2,1-3H3,(H,22,24)/t12-,13-,14-,15+,18-,20+,21-/m0/s1.
What are the key properties of ethyl (3aS,3bR,4S,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-4-carboxylate?
ethyl (3aS,3bR,4S,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-4-carboxylate has a molecular weight of 361.48 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,3bR,4S,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1,7-dioxo-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-4-carboxylate is sourced from PubChem (CID 70144605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).