butyl N-[4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate

C31H36N2O2 — CID 58452983

IUPACbutyl N-[4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate
SMILESCCCCOC(=O)Nc1cc2c3c(c1)C(c1ccc(C)cc1)CCN3CCC2c1ccc(C)cc1
InChIInChI=1S/C31H36N2O2/c1-4-5-18-35-31(34)32-25-19-28-26(23-10-6-21(2)7-11-23)14-16-33-17-15-27(29(20-25)30(28)33)24-12-8-22(3)9-13-24/h6-13,19-20,26-27H,4-5,14-18H2,1-3H3,(H,32,34)
InChIKeyWONUXAOXKDDWMG-UHFFFAOYSA-N
MW468.64 g/mol
LogP7.53
Rot. Bonds6

About butyl N-[4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate

butyl N-[4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate (PubChem CID 58452983) has the molecular formula C31H36N2O2 and a molecular weight of 468.64 g/mol. Its IUPAC name is butyl N-[4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate
PubChem CID58452983
Molecular FormulaC31H36N2O2
Molecular Weight468.64 g/mol
Exact Mass468.28
IUPAC Namebutyl N-[4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate
SMILESCCCCOC(=O)Nc1cc2c3c(c1)C(c1ccc(C)cc1)CCN3CCC2c1ccc(C)cc1
InChIInChI=1S/C31H36N2O2/c1-4-5-18-35-31(34)32-25-19-28-26(23-10-6-21(2)7-11-23)14-16-33-17-15-27(29(20-25)30(28)33)24-12-8-22(3)9-13-24/h6-13,19-20,26-27H,4-5,14-18H2,1-3H3,(H,32,34)
InChIKeyWONUXAOXKDDWMG-UHFFFAOYSA-N
XLogP7.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl N-[4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate?
The IUPAC name of butyl N-[4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate (CID 58452983) is butyl N-[4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate.
What is the SMILES notation for butyl N-[4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate?
The canonical SMILES for butyl N-[4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate is CCCCOC(=O)Nc1cc2c3c(c1)C(c1ccc(C)cc1)CCN3CCC2c1ccc(C)cc1.
What is the InChIKey of butyl N-[4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate?
The InChIKey is WONUXAOXKDDWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O2/c1-4-5-18-35-31(34)32-25-19-28-26(23-10-6-21(2)7-11-23)14-16-33-17-15-27(29(20-25)30(28)33)24-12-8-22(3)9-13-24/h6-13,19-20,26-27H,4-5,14-18H2,1-3H3,(H,32,34).
What are the key properties of butyl N-[4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate?
butyl N-[4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate has a molecular weight of 468.64 g/mol, XLogP of 7.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4,10-bis(4-methylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]carbamate is sourced from PubChem (CID 58452983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).