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

C25H30N2O4 — CID 153398840

IUPAC(10-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate
SMILESCCCC(=O)Oc1ccc2c(c1OC(=O)CCCN)-c1cccc3c1C(C2)N(C)CC3
InChIInChI=1S/C25H30N2O4/c1-3-6-21(28)30-20-11-10-17-15-19-23-16(12-14-27(19)2)7-4-8-18(23)24(17)25(20)31-22(29)9-5-13-26/h4,7-8,10-11,19H,3,5-6,9,12-15,26H2,1-2H3
InChIKeyRVVBHWDRYNPBOL-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.79
Rot. Bonds7

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

(10-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate (PubChem CID 153398840) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is (10-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate.

Molecular Properties

Compound Name(10-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate
PubChem CID153398840
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name(10-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate
SMILESCCCC(=O)Oc1ccc2c(c1OC(=O)CCCN)-c1cccc3c1C(C2)N(C)CC3
InChIInChI=1S/C25H30N2O4/c1-3-6-21(28)30-20-11-10-17-15-19-23-16(12-14-27(19)2)7-4-8-18(23)24(17)25(20)31-22(29)9-5-13-26/h4,7-8,10-11,19H,3,5-6,9,12-15,26H2,1-2H3
InChIKeyRVVBHWDRYNPBOL-UHFFFAOYSA-N
XLogP3.79
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) 4-aminobutanoate
CID 146343221
(10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate;chloromethane
CID 153398825
[(6aR)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate
CID 146343217
[(6aR)-6-methyl-11-(2-methylpropanoyloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-azidobutanoate
CID 146343301
[(6aS)-6-methyl-11-(4-methylbenzoyl)oxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] 4-methylbenzoate
CID 92846825
[(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] butanoate
CID 25141414
bis[(6aR)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl] pentanedioate
CID 46176314
(6aR)-10-ethyl-11-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 10637496
[(6aR)-11-acetyloxy-9-ethyl-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] acetate
CID 146025821
(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methyl acetate
CID 121437272
bis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);hydrochloride
CID 3046132
[2-[(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 10698929

Frequently Asked Questions

What is the IUPAC name of (10-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate?
The IUPAC name of (10-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate (CID 153398840) is (10-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate.
What is the SMILES notation for (10-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate?
The canonical SMILES for (10-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate is CCCC(=O)Oc1ccc2c(c1OC(=O)CCCN)-c1cccc3c1C(C2)N(C)CC3.
What is the InChIKey of (10-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate?
The InChIKey is RVVBHWDRYNPBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-3-6-21(28)30-20-11-10-17-15-19-23-16(12-14-27(19)2)7-4-8-18(23)24(17)25(20)31-22(29)9-5-13-26/h4,7-8,10-11,19H,3,5-6,9,12-15,26H2,1-2H3.
What are the key properties of (10-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate?
(10-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate has a molecular weight of 422.53 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl) 4-aminobutanoate is sourced from PubChem (CID 153398840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).