2-[(6aR,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl morpholine-4-carboxylate

C23H31N3O3 — CID 56986789

IUPAC2-[(6aR,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl morpholine-4-carboxylate
SMILESCN1CC(CCOC(=O)N2CCOCC2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIInChI=1S/C23H31N3O3/c1-24-14-16(6-9-29-23(27)26-7-10-28-11-8-26)12-19-18-4-3-5-20-22(18)17(13-21(19)24)15-25(20)2/h3-5,15-16,19,21H,6-14H2,1-2H3/t16?,19-,21-/m1/s1
InChIKeyPXGUCSPBHLRISP-MUVQZQTDSA-N
MW397.52 g/mol
LogP3.00
Rot. Bonds3

About 2-[(6aR,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl morpholine-4-carboxylate

2-[(6aR,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl morpholine-4-carboxylate (PubChem CID 56986789) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[(6aR,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl morpholine-4-carboxylate.

Molecular Properties

Compound Name2-[(6aR,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl morpholine-4-carboxylate
PubChem CID56986789
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name2-[(6aR,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl morpholine-4-carboxylate
SMILESCN1CC(CCOC(=O)N2CCOCC2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIInChI=1S/C23H31N3O3/c1-24-14-16(6-9-29-23(27)26-7-10-28-11-8-26)12-19-18-4-3-5-20-22(18)17(13-21(19)24)15-25(20)2/h3-5,15-16,19,21H,6-14H2,1-2H3/t16?,19-,21-/m1/s1
InChIKeyPXGUCSPBHLRISP-MUVQZQTDSA-N
XLogP3.00
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6aR,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl morpholine-4-carboxylate?
The IUPAC name of 2-[(6aR,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl morpholine-4-carboxylate (CID 56986789) is 2-[(6aR,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl morpholine-4-carboxylate.
What is the SMILES notation for 2-[(6aR,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl morpholine-4-carboxylate?
The canonical SMILES for 2-[(6aR,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl morpholine-4-carboxylate is CN1CC(CCOC(=O)N2CCOCC2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21.
What is the InChIKey of 2-[(6aR,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl morpholine-4-carboxylate?
The InChIKey is PXGUCSPBHLRISP-MUVQZQTDSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-24-14-16(6-9-29-23(27)26-7-10-28-11-8-26)12-19-18-4-3-5-20-22(18)17(13-21(19)24)15-25(20)2/h3-5,15-16,19,21H,6-14H2,1-2H3/t16?,19-,21-/m1/s1.
What are the key properties of 2-[(6aR,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl morpholine-4-carboxylate?
2-[(6aR,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl morpholine-4-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]ethyl morpholine-4-carboxylate is sourced from PubChem (CID 56986789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).