4-[[benzyl-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C27H31N3O4 — CID 3122303

IUPAC4-[[benzyl-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CCC(C3)C2C(=O)N1CN(Cc1ccccc1)CN1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C27H31N3O4/c31-24-20-16-6-7-17(10-16)21(20)25(32)29(24)13-28(12-15-4-2-1-3-5-15)14-30-26(33)22-18-8-9-19(11-18)23(22)27(30)34/h1-5,16-23H,6-14H2
InChIKeyLVLGVQQQVNFGMK-UHFFFAOYSA-N
MW461.56 g/mol
LogP2.47
Rot. Bonds6

About 4-[[benzyl-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

4-[[benzyl-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 3122303) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-[[benzyl-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name4-[[benzyl-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID3122303
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name4-[[benzyl-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CCC(C3)C2C(=O)N1CN(Cc1ccccc1)CN1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C27H31N3O4/c31-24-20-16-6-7-17(10-16)21(20)25(32)29(24)13-28(12-15-4-2-1-3-5-15)14-30-26(33)22-18-8-9-19(11-18)23(22)27(30)34/h1-5,16-23H,6-14H2
InChIKeyLVLGVQQQVNFGMK-UHFFFAOYSA-N
XLogP2.47
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[benzyl-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Related Compounds

4-[[Benzyl-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 648809
2-benzylhexahydro-1H-4,7-methanoisoindole-1,3-dione
CID 4523585
2,2'-(benzene-1,4-diyldimethanediyl)bis(3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione)
CID 2835780
rel-(3aR,4R,7S,7aS)-2-benzyl-8-(1-methylethylidene)hexahydro-1H-4,7-methanoisoindole-1,3-dione
CID 639348
6,9-Methano-7,9b-diphenyl-1,2,3,5a,6,7,8,9,9a,9b-decahydroimidazo [2,1-a]isoindol-5-one
CID 168306534
6,9-Methano-9b-p-tolyl-2,3,5a,6,7,8,9,9a-octahydroimidazo[2,3-a]isoindol-5-one
CID 73164137
2-benzyl-5-phenylhexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2949632
4-[[4-[(3,5-Dioxo-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22917891
N,N'-m-xylylene-bis(allyl-bicyclo[2.2.1]hept-5-ene-2,3-dicarboximide)
CID 22917902
1-(2-Methylprop-2-enyl)-4-[[3-[[1-(2-methylprop-2-enyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22917905
8-Methyl-4-[[3-[(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 58507690
4-[[3-[(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 58721384

Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 4-[[benzyl-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 3122303) is 4-[[benzyl-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 4-[[benzyl-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 4-[[benzyl-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1C2C3CCC(C3)C2C(=O)N1CN(Cc1ccccc1)CN1C(=O)C2C3CCC(C3)C2C1=O.
What is the InChIKey of 4-[[benzyl-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is LVLGVQQQVNFGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c31-24-20-16-6-7-17(10-16)21(20)25(32)29(24)13-28(12-15-4-2-1-3-5-15)14-30-26(33)22-18-8-9-19(11-18)23(22)27(30)34/h1-5,16-23H,6-14H2.
What are the key properties of 4-[[benzyl-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
4-[[benzyl-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 461.56 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 3122303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).