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

C24H29ClN2O4 — CID 153398825

IUPAC(10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate;chloromethane
SMILESCC(=O)Oc1ccc2c(c1OC(=O)CCCN)-c1cccc3c1C(C2)N(C)CC3.CCl
InChIInChI=1S/C23H26N2O4.CH3Cl/c1-14(26)28-19-9-8-16-13-18-21-15(10-12-25(18)2)5-3-6-17(21)22(16)23(19)29-20(27)7-4-11-24;1-2/h3,5-6,8-9,18H,4,7,10-13,24H2,1-2H3;1H3
InChIKeyVJKQGAQOOCBBQI-UHFFFAOYSA-N
MW444.96 g/mol
LogP3.86
Rot. Bonds5

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

(10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate;chloromethane (PubChem CID 153398825) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is (10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate;chloromethane.

Molecular Properties

Compound Name(10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate;chloromethane
PubChem CID153398825
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Name(10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate;chloromethane
SMILESCC(=O)Oc1ccc2c(c1OC(=O)CCCN)-c1cccc3c1C(C2)N(C)CC3.CCl
InChIInChI=1S/C23H26N2O4.CH3Cl/c1-14(26)28-19-9-8-16-13-18-21-15(10-12-25(18)2)5-3-6-17(21)22(16)23(19)29-20(27)7-4-11-24;1-2/h3,5-6,8-9,18H,4,7,10-13,24H2,1-2H3;1H3
InChIKeyVJKQGAQOOCBBQI-UHFFFAOYSA-N
XLogP3.86
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate;chloromethane?
The IUPAC name of (10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate;chloromethane (CID 153398825) is (10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate;chloromethane.
What is the SMILES notation for (10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate;chloromethane?
The canonical SMILES for (10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate;chloromethane is CC(=O)Oc1ccc2c(c1OC(=O)CCCN)-c1cccc3c1C(C2)N(C)CC3.CCl.
What is the InChIKey of (10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate;chloromethane?
The InChIKey is VJKQGAQOOCBBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4.CH3Cl/c1-14(26)28-19-9-8-16-13-18-21-15(10-12-25(18)2)5-3-6-17(21)22(16)23(19)29-20(27)7-4-11-24;1-2/h3,5-6,8-9,18H,4,7,10-13,24H2,1-2H3;1H3.
What are the key properties of (10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate;chloromethane?
(10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate;chloromethane has a molecular weight of 444.96 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate;chloromethane is sourced from PubChem (CID 153398825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).