1-O-[(6aR,10aR)-9-carbamoyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] 4-O-ethyl 2,3-dihydroxybutanedioate

C22H27N3O7 — CID 57060447

IUPAC1-O-[(6aR,10aR)-9-carbamoyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] 4-O-ethyl 2,3-dihydroxybutanedioate
SMILESCCOC(=O)C(O)C(O)C(=O)On1cc2c3c(cccc31)[C@H]1CC(C(N)=O)CN(C)[C@@H]1C2
InChIInChI=1S/C22H27N3O7/c1-3-31-21(29)18(26)19(27)22(30)32-25-10-11-8-16-14(7-12(20(23)28)9-24(16)2)13-5-4-6-15(25)17(11)13/h4-6,10,12,14,16,18-19,26-27H,3,7-9H2,1-2H3,(H2,23,28)/t12?,14-,16-,18?,19?/m1/s1
InChIKeyMNGQLAJDGXFKOS-VNPMYPFOSA-N
MW445.47 g/mol
LogP-0.67
Rot. Bonds6

About 1-O-[(6aR,10aR)-9-carbamoyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] 4-O-ethyl 2,3-dihydroxybutanedioate

1-O-[(6aR,10aR)-9-carbamoyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] 4-O-ethyl 2,3-dihydroxybutanedioate (PubChem CID 57060447) has the molecular formula C22H27N3O7 and a molecular weight of 445.47 g/mol. Its IUPAC name is 1-O-[(6aR,10aR)-9-carbamoyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] 4-O-ethyl 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Name1-O-[(6aR,10aR)-9-carbamoyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] 4-O-ethyl 2,3-dihydroxybutanedioate
PubChem CID57060447
Molecular FormulaC22H27N3O7
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Name1-O-[(6aR,10aR)-9-carbamoyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] 4-O-ethyl 2,3-dihydroxybutanedioate
SMILESCCOC(=O)C(O)C(O)C(=O)On1cc2c3c(cccc31)[C@H]1CC(C(N)=O)CN(C)[C@@H]1C2
InChIInChI=1S/C22H27N3O7/c1-3-31-21(29)18(26)19(27)22(30)32-25-10-11-8-16-14(7-12(20(23)28)9-24(16)2)13-5-4-6-15(25)17(11)13/h4-6,10,12,14,16,18-19,26-27H,3,7-9H2,1-2H3,(H2,23,28)/t12?,14-,16-,18?,19?/m1/s1
InChIKeyMNGQLAJDGXFKOS-VNPMYPFOSA-N
XLogP-0.67
TPSA144.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-O-[(6aR,10aR)-9-carbamoyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] 4-O-ethyl 2,3-dihydroxybutanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(6aR,10aR)-9-carbamoyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] 4-O-ethyl 2,3-dihydroxybutanedioate?
The IUPAC name of 1-O-[(6aR,10aR)-9-carbamoyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] 4-O-ethyl 2,3-dihydroxybutanedioate (CID 57060447) is 1-O-[(6aR,10aR)-9-carbamoyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] 4-O-ethyl 2,3-dihydroxybutanedioate.
What is the SMILES notation for 1-O-[(6aR,10aR)-9-carbamoyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] 4-O-ethyl 2,3-dihydroxybutanedioate?
The canonical SMILES for 1-O-[(6aR,10aR)-9-carbamoyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] 4-O-ethyl 2,3-dihydroxybutanedioate is CCOC(=O)C(O)C(O)C(=O)On1cc2c3c(cccc31)[C@H]1CC(C(N)=O)CN(C)[C@@H]1C2.
What is the InChIKey of 1-O-[(6aR,10aR)-9-carbamoyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] 4-O-ethyl 2,3-dihydroxybutanedioate?
The InChIKey is MNGQLAJDGXFKOS-VNPMYPFOSA-N. The full InChI is InChI=1S/C22H27N3O7/c1-3-31-21(29)18(26)19(27)22(30)32-25-10-11-8-16-14(7-12(20(23)28)9-24(16)2)13-5-4-6-15(25)17(11)13/h4-6,10,12,14,16,18-19,26-27H,3,7-9H2,1-2H3,(H2,23,28)/t12?,14-,16-,18?,19?/m1/s1.
What are the key properties of 1-O-[(6aR,10aR)-9-carbamoyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] 4-O-ethyl 2,3-dihydroxybutanedioate?
1-O-[(6aR,10aR)-9-carbamoyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] 4-O-ethyl 2,3-dihydroxybutanedioate has a molecular weight of 445.47 g/mol, XLogP of -0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(6aR,10aR)-9-carbamoyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl] 4-O-ethyl 2,3-dihydroxybutanedioate is sourced from PubChem (CID 57060447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).