[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-(ethylamino)-4-oxobutyl]triazol-1-yl]butanoate

C31H37N5O5 — CID 146343356

IUPAC[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-(ethylamino)-4-oxobutyl]triazol-1-yl]butanoate
SMILESCCNC(=O)CCCc1cn(CCCC(=O)Oc2ccc3c(c2OC(C)=O)-c2cccc4c2[C@@H](C3)N(C)CC4)nn1
InChIInChI=1S/C31H37N5O5/c1-4-32-27(38)11-6-9-23-19-36(34-33-23)16-7-12-28(39)41-26-14-13-22-18-25-29-21(15-17-35(25)3)8-5-10-24(29)30(22)31(26)40-20(2)37/h5,8,10,13-14,19,25H,4,6-7,9,11-12,15-18H2,1-3H3,(H,32,38)/t25-/m1/s1
InChIKeyABVNUFMOIIIXNQ-RUZDIDTESA-N
MW559.67 g/mol
LogP3.80
Rot. Bonds11

About [(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-(ethylamino)-4-oxobutyl]triazol-1-yl]butanoate

[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-(ethylamino)-4-oxobutyl]triazol-1-yl]butanoate (PubChem CID 146343356) has the molecular formula C31H37N5O5 and a molecular weight of 559.67 g/mol. Its IUPAC name is [(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-(ethylamino)-4-oxobutyl]triazol-1-yl]butanoate.

Molecular Properties

Compound Name[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-(ethylamino)-4-oxobutyl]triazol-1-yl]butanoate
PubChem CID146343356
Molecular FormulaC31H37N5O5
Molecular Weight559.67 g/mol
Exact Mass559.28
IUPAC Name[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-(ethylamino)-4-oxobutyl]triazol-1-yl]butanoate
SMILESCCNC(=O)CCCc1cn(CCCC(=O)Oc2ccc3c(c2OC(C)=O)-c2cccc4c2[C@@H](C3)N(C)CC4)nn1
InChIInChI=1S/C31H37N5O5/c1-4-32-27(38)11-6-9-23-19-36(34-33-23)16-7-12-28(39)41-26-14-13-22-18-25-29-21(15-17-35(25)3)8-5-10-24(29)30(22)31(26)40-20(2)37/h5,8,10,13-14,19,25H,4,6-7,9,11-12,15-18H2,1-3H3,(H,32,38)/t25-/m1/s1
InChIKeyABVNUFMOIIIXNQ-RUZDIDTESA-N
XLogP3.80
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 [(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-(ethylamino)-4-oxobutyl]triazol-1-yl]butanoate?
The IUPAC name of [(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-(ethylamino)-4-oxobutyl]triazol-1-yl]butanoate (CID 146343356) is [(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-(ethylamino)-4-oxobutyl]triazol-1-yl]butanoate.
What is the SMILES notation for [(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-(ethylamino)-4-oxobutyl]triazol-1-yl]butanoate?
The canonical SMILES for [(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-(ethylamino)-4-oxobutyl]triazol-1-yl]butanoate is CCNC(=O)CCCc1cn(CCCC(=O)Oc2ccc3c(c2OC(C)=O)-c2cccc4c2[C@@H](C3)N(C)CC4)nn1.
What is the InChIKey of [(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-(ethylamino)-4-oxobutyl]triazol-1-yl]butanoate?
The InChIKey is ABVNUFMOIIIXNQ-RUZDIDTESA-N. The full InChI is InChI=1S/C31H37N5O5/c1-4-32-27(38)11-6-9-23-19-36(34-33-23)16-7-12-28(39)41-26-14-13-22-18-25-29-21(15-17-35(25)3)8-5-10-24(29)30(22)31(26)40-20(2)37/h5,8,10,13-14,19,25H,4,6-7,9,11-12,15-18H2,1-3H3,(H,32,38)/t25-/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-[4-[4-(ethylamino)-4-oxobutyl]triazol-1-yl]butanoate?
[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-[4-[4-(ethylamino)-4-oxobutyl]triazol-1-yl]butanoate has a molecular weight of 559.67 g/mol, XLogP of 3.80, 11 rotatable bonds, 1 hydrogen bond donors, and 9 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-[4-[4-(ethylamino)-4-oxobutyl]triazol-1-yl]butanoate is sourced from PubChem (CID 146343356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).