[(6aR)-6-methyl-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate

C25H28N4O4 — CID 146343301

IUPAC[(6aR)-6-methyl-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate
SMILESCC(C)C(=O)Oc1c(OC(=O)CCCN=[N+]=[N-])ccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIInChI=1S/C25H28N4O4/c1-15(2)25(31)33-24-20(32-21(30)8-5-12-27-28-26)10-9-17-14-19-22-16(11-13-29(19)3)6-4-7-18(22)23(17)24/h4,6-7,9-10,15,19H,5,8,11-14H2,1-3H3/t19-/m1/s1
InChIKeyLVKBBEXNTDXVBA-LJQANCHMSA-N
MW448.52 g/mol
LogP5.00
Rot. Bonds7

About [(6aR)-6-methyl-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate

[(6aR)-6-methyl-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate (PubChem CID 146343301) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is [(6aR)-6-methyl-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate.

Molecular Properties

Compound Name[(6aR)-6-methyl-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate
PubChem CID146343301
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name[(6aR)-6-methyl-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate
SMILESCC(C)C(=O)Oc1c(OC(=O)CCCN=[N+]=[N-])ccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIInChI=1S/C25H28N4O4/c1-15(2)25(31)33-24-20(32-21(30)8-5-12-27-28-26)10-9-17-14-19-22-16(11-13-29(19)3)6-4-7-18(22)23(17)24/h4,6-7,9-10,15,19H,5,8,11-14H2,1-3H3/t19-/m1/s1
InChIKeyLVKBBEXNTDXVBA-LJQANCHMSA-N
XLogP5.00
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6aR)-6-methyl-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate?
The IUPAC name of [(6aR)-6-methyl-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate (CID 146343301) is [(6aR)-6-methyl-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate.
What is the SMILES notation for [(6aR)-6-methyl-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate?
The canonical SMILES for [(6aR)-6-methyl-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate is CC(C)C(=O)Oc1c(OC(=O)CCCN=[N+]=[N-])ccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3.
What is the InChIKey of [(6aR)-6-methyl-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate?
The InChIKey is LVKBBEXNTDXVBA-LJQANCHMSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-15(2)25(31)33-24-20(32-21(30)8-5-12-27-28-26)10-9-17-14-19-22-16(11-13-29(19)3)6-4-7-18(22)23(17)24/h4,6-7,9-10,15,19H,5,8,11-14H2,1-3H3/t19-/m1/s1.
What are the key properties of [(6aR)-6-methyl-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate?
[(6aR)-6-methyl-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate has a molecular weight of 448.52 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR)-6-methyl-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate is sourced from PubChem (CID 146343301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).