methyl N-[(11E)-14-(naphthalene-1-carbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate

C28H25N5O4 — CID 139208058

IUPACmethyl N-[(11E)-14-(naphthalene-1-carbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)C/C=C\CC(NC(=O)c1cccc3ccccc13)c1ncc-2[nH]1
InChIInChI=1S/C28H25N5O4/c1-37-28(36)30-18-13-14-21-23(15-18)31-25(34)12-5-4-11-22(26-29-16-24(21)32-26)33-27(35)20-10-6-8-17-7-2-3-9-19(17)20/h2-10,13-16,22H,11-12H2,1H3,(H,29,32)(H,30,36)(H,31,34)(H,33,35)/b5-4-
InChIKeyBICKYNBZQLTCAB-PLNGDYQASA-N
MW495.54 g/mol
LogP5.17
Rot. Bonds3

About methyl N-[(11E)-14-(naphthalene-1-carbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate

methyl N-[(11E)-14-(naphthalene-1-carbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate (PubChem CID 139208058) has the molecular formula C28H25N5O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is methyl N-[(11E)-14-(naphthalene-1-carbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(11E)-14-(naphthalene-1-carbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate
PubChem CID139208058
Molecular FormulaC28H25N5O4
Molecular Weight495.54 g/mol
Exact Mass495.19
IUPAC Namemethyl N-[(11E)-14-(naphthalene-1-carbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)C/C=C\CC(NC(=O)c1cccc3ccccc13)c1ncc-2[nH]1
InChIInChI=1S/C28H25N5O4/c1-37-28(36)30-18-13-14-21-23(15-18)31-25(34)12-5-4-11-22(26-29-16-24(21)32-26)33-27(35)20-10-6-8-17-7-2-3-9-19(17)20/h2-10,13-16,22H,11-12H2,1H3,(H,29,32)(H,30,36)(H,31,34)(H,33,35)/b5-4-
InChIKeyBICKYNBZQLTCAB-PLNGDYQASA-N
XLogP5.17
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[(11E)-14-(naphthalene-1-carbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(11E)-14-(naphthalene-1-carbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(11E)-14-(naphthalene-1-carbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate (CID 139208058) is methyl N-[(11E)-14-(naphthalene-1-carbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(11E)-14-(naphthalene-1-carbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(11E)-14-(naphthalene-1-carbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)C/C=C\CC(NC(=O)c1cccc3ccccc13)c1ncc-2[nH]1.
What is the InChIKey of methyl N-[(11E)-14-(naphthalene-1-carbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate?
The InChIKey is BICKYNBZQLTCAB-PLNGDYQASA-N. The full InChI is InChI=1S/C28H25N5O4/c1-37-28(36)30-18-13-14-21-23(15-18)31-25(34)12-5-4-11-22(26-29-16-24(21)32-26)33-27(35)20-10-6-8-17-7-2-3-9-19(17)20/h2-10,13-16,22H,11-12H2,1H3,(H,29,32)(H,30,36)(H,31,34)(H,33,35)/b5-4-.
What are the key properties of methyl N-[(11E)-14-(naphthalene-1-carbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate?
methyl N-[(11E)-14-(naphthalene-1-carbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate has a molecular weight of 495.54 g/mol, XLogP of 5.17, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(11E)-14-(naphthalene-1-carbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,11,15-hexaen-5-yl]carbamate is sourced from PubChem (CID 139208058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).