bis[(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] pentanedioate

C43H46N2O4 — CID 46176314

IUPACbis[(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] pentanedioate
SMILESCCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)CCCC(=O)Oc2cccc4c2-c2cccc5c2[C@@H](C4)N(CCC)CC5)c1-3
InChIInChI=1S/C43H46N2O4/c1-3-22-44-24-20-28-10-5-14-32-40(28)34(44)26-30-12-7-16-36(42(30)32)48-38(46)18-9-19-39(47)49-37-17-8-13-31-27-35-41-29(21-25-45(35)23-4-2)11-6-15-33(41)43(31)37/h5-8,10-17,34-35H,3-4,9,18-27H2,1-2H3/t34-,35-/m1/s1
InChIKeyKUMPVIZGFOOGCF-VSJLXWSYSA-N
MW654.85 g/mol
LogP8.43
Rot. Bonds10

About bis[(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] pentanedioate

bis[(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] pentanedioate (PubChem CID 46176314) has the molecular formula C43H46N2O4 and a molecular weight of 654.85 g/mol. Its IUPAC name is bis[(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] pentanedioate.

Molecular Properties

Compound Namebis[(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] pentanedioate
PubChem CID46176314
Molecular FormulaC43H46N2O4
Molecular Weight654.85 g/mol
Exact Mass654.35
IUPAC Namebis[(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] pentanedioate
SMILESCCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)CCCC(=O)Oc2cccc4c2-c2cccc5c2[C@@H](C4)N(CCC)CC5)c1-3
InChIInChI=1S/C43H46N2O4/c1-3-22-44-24-20-28-10-5-14-32-40(28)34(44)26-30-12-7-16-36(42(30)32)48-38(46)18-9-19-39(47)49-37-17-8-13-31-27-35-41-29(21-25-45(35)23-4-2)11-6-15-33(41)43(31)37/h5-8,10-17,34-35H,3-4,9,18-27H2,1-2H3/t34-,35-/m1/s1
InChIKeyKUMPVIZGFOOGCF-VSJLXWSYSA-N
XLogP8.43
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.85
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] pentanedioate?
The IUPAC name of bis[(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] pentanedioate (CID 46176314) is bis[(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] pentanedioate.
What is the SMILES notation for bis[(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] pentanedioate?
The canonical SMILES for bis[(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] pentanedioate is CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)CCCC(=O)Oc2cccc4c2-c2cccc5c2[C@@H](C4)N(CCC)CC5)c1-3.
What is the InChIKey of bis[(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] pentanedioate?
The InChIKey is KUMPVIZGFOOGCF-VSJLXWSYSA-N. The full InChI is InChI=1S/C43H46N2O4/c1-3-22-44-24-20-28-10-5-14-32-40(28)34(44)26-30-12-7-16-36(42(30)32)48-38(46)18-9-19-39(47)49-37-17-8-13-31-27-35-41-29(21-25-45(35)23-4-2)11-6-15-33(41)43(31)37/h5-8,10-17,34-35H,3-4,9,18-27H2,1-2H3/t34-,35-/m1/s1.
What are the key properties of bis[(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] pentanedioate?
bis[(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] pentanedioate has a molecular weight of 654.85 g/mol, XLogP of 8.43, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] pentanedioate is sourced from PubChem (CID 46176314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).