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

C23H26N2O4 — CID 146343221

IUPAC(11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) 4-aminobutanoate
SMILESCC(=O)Oc1c(OC(=O)CCCN)ccc2c1-c1cccc3c1C(C2)N(C)CC3
InChIInChI=1S/C23H26N2O4/c1-14(26)28-23-19(29-20(27)7-4-11-24)9-8-16-13-18-21-15(10-12-25(18)2)5-3-6-17(21)22(16)23/h3,5-6,8-9,18H,4,7,10-13,24H2,1-2H3
InChIKeyMBNBEOZYURLJHT-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.01
Rot. Bonds5

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

(11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) 4-aminobutanoate (PubChem CID 146343221) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) 4-aminobutanoate.

Molecular Properties

Compound Name(11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) 4-aminobutanoate
PubChem CID146343221
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) 4-aminobutanoate
SMILESCC(=O)Oc1c(OC(=O)CCCN)ccc2c1-c1cccc3c1C(C2)N(C)CC3
InChIInChI=1S/C23H26N2O4/c1-14(26)28-23-19(29-20(27)7-4-11-24)9-8-16-13-18-21-15(10-12-25(18)2)5-3-6-17(21)22(16)23/h3,5-6,8-9,18H,4,7,10-13,24H2,1-2H3
InChIKeyMBNBEOZYURLJHT-UHFFFAOYSA-N
XLogP3.01
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
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 (11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) 4-aminobutanoate?
The IUPAC name of (11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) 4-aminobutanoate (CID 146343221) is (11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) 4-aminobutanoate.
What is the SMILES notation for (11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) 4-aminobutanoate?
The canonical SMILES for (11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) 4-aminobutanoate is CC(=O)Oc1c(OC(=O)CCCN)ccc2c1-c1cccc3c1C(C2)N(C)CC3.
What is the InChIKey of (11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) 4-aminobutanoate?
The InChIKey is MBNBEOZYURLJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-14(26)28-23-19(29-20(27)7-4-11-24)9-8-16-13-18-21-15(10-12-25(18)2)5-3-6-17(21)22(16)23/h3,5-6,8-9,18H,4,7,10-13,24H2,1-2H3.
What are the key properties of (11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) 4-aminobutanoate?
(11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) 4-aminobutanoate has a molecular weight of 394.47 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) 4-aminobutanoate is sourced from PubChem (CID 146343221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).