amino 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate

C28H31ClN4O3 — CID 126659155

IUPACamino 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESNOC(=O)C12CCC(CC(=O)N3CCc4c(n(Cc5ccc(Cl)cc5)c5ncccc45)C3)(CC1)CC2
InChIInChI=1S/C28H31ClN4O3/c29-20-5-3-19(4-6-20)17-33-23-18-32(15-7-21(23)22-2-1-14-31-25(22)33)24(34)16-27-8-11-28(12-9-27,13-10-27)26(35)36-30/h1-6,14H,7-13,15-18,30H2
InChIKeyFBPLUQQORDCFLG-UHFFFAOYSA-N
MW507.03 g/mol
LogP4.77
Rot. Bonds5

About amino 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate

amino 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 126659155) has the molecular formula C28H31ClN4O3 and a molecular weight of 507.03 g/mol. Its IUPAC name is amino 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Nameamino 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID126659155
Molecular FormulaC28H31ClN4O3
Molecular Weight507.03 g/mol
Exact Mass506.21
IUPAC Nameamino 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESNOC(=O)C12CCC(CC(=O)N3CCc4c(n(Cc5ccc(Cl)cc5)c5ncccc45)C3)(CC1)CC2
InChIInChI=1S/C28H31ClN4O3/c29-20-5-3-19(4-6-20)17-33-23-18-32(15-7-21(23)22-2-1-14-31-25(22)33)24(34)16-27-8-11-28(12-9-27,13-10-27)26(35)36-30/h1-6,14H,7-13,15-18,30H2
InChIKeyFBPLUQQORDCFLG-UHFFFAOYSA-N
XLogP4.77
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.03
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze amino 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of amino 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of amino 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate (CID 126659155) is amino 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for amino 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for amino 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate is NOC(=O)C12CCC(CC(=O)N3CCc4c(n(Cc5ccc(Cl)cc5)c5ncccc45)C3)(CC1)CC2.
What is the InChIKey of amino 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is FBPLUQQORDCFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O3/c29-20-5-3-19(4-6-20)17-33-23-18-32(15-7-21(23)22-2-1-14-31-25(22)33)24(34)16-27-8-11-28(12-9-27,13-10-27)26(35)36-30/h1-6,14H,7-13,15-18,30H2.
What are the key properties of amino 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate?
amino 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 507.03 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 126659155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).