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

C23H24N4O4 — CID 146343217

IUPAC[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate
SMILESCC(=O)Oc1c(OC(=O)CCCN=[N+]=[N-])ccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIInChI=1S/C23H24N4O4/c1-14(28)30-23-19(31-20(29)7-4-11-25-26-24)9-8-16-13-18-21-15(10-12-27(18)2)5-3-6-17(21)22(16)23/h3,5-6,8-9,18H,4,7,10-13H2,1-2H3/t18-/m1/s1
InChIKeyGRFUQRLPPYPXCE-GOSISDBHSA-N
MW420.47 g/mol
LogP4.36
Rot. Bonds6

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

[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate (PubChem CID 146343217) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is [(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate.

Molecular Properties

Compound Name[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate
PubChem CID146343217
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate
SMILESCC(=O)Oc1c(OC(=O)CCCN=[N+]=[N-])ccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIInChI=1S/C23H24N4O4/c1-14(28)30-23-19(31-20(29)7-4-11-25-26-24)9-8-16-13-18-21-15(10-12-27(18)2)5-3-6-17(21)22(16)23/h3,5-6,8-9,18H,4,7,10-13H2,1-2H3/t18-/m1/s1
InChIKeyGRFUQRLPPYPXCE-GOSISDBHSA-N
XLogP4.36
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.36
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)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate?
The IUPAC name of [(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate (CID 146343217) is [(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate.
What is the SMILES notation for [(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate?
The canonical SMILES for [(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate is CC(=O)Oc1c(OC(=O)CCCN=[N+]=[N-])ccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3.
What is the InChIKey of [(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate?
The InChIKey is GRFUQRLPPYPXCE-GOSISDBHSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-14(28)30-23-19(31-20(29)7-4-11-25-26-24)9-8-16-13-18-21-15(10-12-27(18)2)5-3-6-17(21)22(16)23/h3,5-6,8-9,18H,4,7,10-13H2,1-2H3/t18-/m1/s1.
What are the key properties of [(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate?
[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate has a molecular weight of 420.47 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate is sourced from PubChem (CID 146343217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).