(3aS)-2-(7-methyloctyl)-7-(7-methyloctylamino)-3a,9-dihydrobenzo[de]isoquinoline-1,3-dione

C30H46N2O2 — CID 3086649

IUPAC(3aS)-2-(7-methyloctyl)-7-(7-methyloctylamino)-3a,9-dihydrobenzo[de]isoquinoline-1,3-dione
SMILESCC(C)CCCCCCNC1=CCC2=C3C1=CC=C[C@@H]3C(=O)N(CCCCCCC(C)C)C2=O
InChIInChI=1S/C30H46N2O2/c1-22(2)14-9-5-7-11-20-31-27-19-18-26-28-24(27)16-13-17-25(28)29(33)32(30(26)34)21-12-8-6-10-15-23(3)4/h13,16-17,19,22-23,25,31H,5-12,14-15,18,20-21H2,1-4H3/t25-/m0/s1
InChIKeyDVNOWMYTQHEICD-VWLOTQADSA-N
MW466.71 g/mol
LogP6.85
Rot. Bonds15

About (3aS)-2-(7-methyloctyl)-7-(7-methyloctylamino)-3a,9-dihydrobenzo[de]isoquinoline-1,3-dione

(3aS)-2-(7-methyloctyl)-7-(7-methyloctylamino)-3a,9-dihydrobenzo[de]isoquinoline-1,3-dione (PubChem CID 3086649) has the molecular formula C30H46N2O2 and a molecular weight of 466.71 g/mol. Its IUPAC name is (3aS)-2-(7-methyloctyl)-7-(7-methyloctylamino)-3a,9-dihydrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(3aS)-2-(7-methyloctyl)-7-(7-methyloctylamino)-3a,9-dihydrobenzo[de]isoquinoline-1,3-dione
PubChem CID3086649
Molecular FormulaC30H46N2O2
Molecular Weight466.71 g/mol
Exact Mass466.36
IUPAC Name(3aS)-2-(7-methyloctyl)-7-(7-methyloctylamino)-3a,9-dihydrobenzo[de]isoquinoline-1,3-dione
SMILESCC(C)CCCCCCNC1=CCC2=C3C1=CC=C[C@@H]3C(=O)N(CCCCCCC(C)C)C2=O
InChIInChI=1S/C30H46N2O2/c1-22(2)14-9-5-7-11-20-31-27-19-18-26-28-24(27)16-13-17-25(28)29(33)32(30(26)34)21-12-8-6-10-15-23(3)4/h13,16-17,19,22-23,25,31H,5-12,14-15,18,20-21H2,1-4H3/t25-/m0/s1
InChIKeyDVNOWMYTQHEICD-VWLOTQADSA-N
XLogP6.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS)-2-(7-methyloctyl)-7-(7-methyloctylamino)-3a,9-dihydrobenzo[de]isoquinoline-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

2-(7-Methyloctyl)-7-[(7-methyloctyl)amino]-3a,9-dihydro-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 73557260
(E)-2-(1,8a-dihydronaphthalen-2-ylmethyl)-6-fluoro-N,6-dimethyl-N-[2-(methylamino)prop-2-enyl]hept-3-enamide
CID 143063627
8-(Diethylaminomethyl)-1-methyl-2,3,4,6,7,8-hexahydrobenzo[h][1,6]naphthyridin-5-one
CID 68234256
3,5-diamino-N-[4-[(5-pentadecylcyclohexa-1,3-dien-1-yl)methyl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-diene-1-carboxamide
CID 70910374
N-dodecyl-10-methyl-1H-1,10-phenanthroline-4-carboxamide
CID 88442142
7-(2-Aminoethylamino)-2-(2-methylpropyl)-4,5-dihydrobenzo[de]isoquinoline-1,3-dione
CID 88559337
(3S)-3-(aminomethyl)-N-[(13E)-13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]-5-methylhexanamide
CID 118215868
N-[4-(3-methylbutyl)cyclohexa-1,3-dien-1-yl]-4-(2-methylidene-5-oxopyrrol-1-yl)butanamide
CID 118445166
(3S)-3-(aminomethyl)-N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)-5-methylhexanamide
CID 123704032
N-(4-aminobutyl)-N'-(6-methyl-3,4,5,6-tetrahydronaphthalen-1-yl)butanediamide
CID 130445469
2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5,8-dimethyl-3,4,4a,5-tetrahydroisoquinolin-1-one
CID 132264889
4,6-Dimethyl-1-(2-methylpropyl)-4a,9,10,10a-tetrahydropyrido[3,2-g]quinoline-2,5,8-trione
CID 134369502

Frequently Asked Questions

What is the IUPAC name of (3aS)-2-(7-methyloctyl)-7-(7-methyloctylamino)-3a,9-dihydrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of (3aS)-2-(7-methyloctyl)-7-(7-methyloctylamino)-3a,9-dihydrobenzo[de]isoquinoline-1,3-dione (CID 3086649) is (3aS)-2-(7-methyloctyl)-7-(7-methyloctylamino)-3a,9-dihydrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for (3aS)-2-(7-methyloctyl)-7-(7-methyloctylamino)-3a,9-dihydrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for (3aS)-2-(7-methyloctyl)-7-(7-methyloctylamino)-3a,9-dihydrobenzo[de]isoquinoline-1,3-dione is CC(C)CCCCCCNC1=CCC2=C3C1=CC=C[C@@H]3C(=O)N(CCCCCCC(C)C)C2=O.
What is the InChIKey of (3aS)-2-(7-methyloctyl)-7-(7-methyloctylamino)-3a,9-dihydrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is DVNOWMYTQHEICD-VWLOTQADSA-N. The full InChI is InChI=1S/C30H46N2O2/c1-22(2)14-9-5-7-11-20-31-27-19-18-26-28-24(27)16-13-17-25(28)29(33)32(30(26)34)21-12-8-6-10-15-23(3)4/h13,16-17,19,22-23,25,31H,5-12,14-15,18,20-21H2,1-4H3/t25-/m0/s1.
What are the key properties of (3aS)-2-(7-methyloctyl)-7-(7-methyloctylamino)-3a,9-dihydrobenzo[de]isoquinoline-1,3-dione?
(3aS)-2-(7-methyloctyl)-7-(7-methyloctylamino)-3a,9-dihydrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 466.71 g/mol, XLogP of 6.85, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2-(7-methyloctyl)-7-(7-methyloctylamino)-3a,9-dihydrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 3086649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).