ethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-4-methylpyrimidine-5-carboxylate

C28H38N4O4 — CID 68669568

IUPACethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC(=O)C[C@H]2CC[C@H]3[C@@H]4CC[C@H]5NC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)nc1C
InChIInChI=1S/C28H38N4O4/c1-5-36-25(35)19-15-29-26(30-16(19)2)32-24(34)14-17-6-8-20-18-7-9-22-28(4,13-11-23(33)31-22)21(18)10-12-27(17,20)3/h11,13,15,17-18,20-22H,5-10,12,14H2,1-4H3,(H,31,33)(H,29,30,32,34)/t17-,18+,20+,21+,22-,27-,28-/m1/s1
InChIKeyXXKDGWCBBFAMRB-GTEKRODISA-N
MW494.64 g/mol
LogP4.20
Rot. Bonds5

About ethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-4-methylpyrimidine-5-carboxylate

ethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-4-methylpyrimidine-5-carboxylate (PubChem CID 68669568) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is ethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-4-methylpyrimidine-5-carboxylate
PubChem CID68669568
Molecular FormulaC28H38N4O4
Molecular Weight494.64 g/mol
Exact Mass494.29
IUPAC Nameethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC(=O)C[C@H]2CC[C@H]3[C@@H]4CC[C@H]5NC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)nc1C
InChIInChI=1S/C28H38N4O4/c1-5-36-25(35)19-15-29-26(30-16(19)2)32-24(34)14-17-6-8-20-18-7-9-22-28(4,13-11-23(33)31-22)21(18)10-12-27(17,20)3/h11,13,15,17-18,20-22H,5-10,12,14H2,1-4H3,(H,31,33)(H,29,30,32,34)/t17-,18+,20+,21+,22-,27-,28-/m1/s1
InChIKeyXXKDGWCBBFAMRB-GTEKRODISA-N
XLogP4.20
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-4-methylpyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-4-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-4-methylpyrimidine-5-carboxylate (CID 68669568) is ethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-4-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC(=O)C[C@H]2CC[C@H]3[C@@H]4CC[C@H]5NC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)nc1C.
What is the InChIKey of ethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-4-methylpyrimidine-5-carboxylate?
The InChIKey is XXKDGWCBBFAMRB-GTEKRODISA-N. The full InChI is InChI=1S/C28H38N4O4/c1-5-36-25(35)19-15-29-26(30-16(19)2)32-24(34)14-17-6-8-20-18-7-9-22-28(4,13-11-23(33)31-22)21(18)10-12-27(17,20)3/h11,13,15,17-18,20-22H,5-10,12,14H2,1-4H3,(H,31,33)(H,29,30,32,34)/t17-,18+,20+,21+,22-,27-,28-/m1/s1.
What are the key properties of ethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-4-methylpyrimidine-5-carboxylate?
ethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-4-methylpyrimidine-5-carboxylate has a molecular weight of 494.64 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]acetyl]amino]-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 68669568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).