1-azabicyclo[2.2.2]octane;naphthalene-1-carboxamide;1,2,3,4-tetrahydrochrysene

C36H38N2O — CID 174864031

IUPAC1-azabicyclo[2.2.2]octane;naphthalene-1-carboxamide;1,2,3,4-tetrahydrochrysene
SMILESC1CN2CCC1CC2.NC(=O)c1cccc2ccccc12.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C11H9NO.C7H13N/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;1-4-8-5-2-7(1)3-6-8/h1,3,5,7,9-12H,2,4,6,8H2;1-7H,(H2,12,13);7H,1-6H2
InChIKeyUVWHGUUCZFWYPW-UHFFFAOYSA-N
MW514.71 g/mol
LogP7.91
Rot. Bonds1

About 1-azabicyclo[2.2.2]octane;naphthalene-1-carboxamide;1,2,3,4-tetrahydrochrysene

1-azabicyclo[2.2.2]octane;naphthalene-1-carboxamide;1,2,3,4-tetrahydrochrysene (PubChem CID 174864031) has the molecular formula C36H38N2O and a molecular weight of 514.71 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octane;naphthalene-1-carboxamide;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octane;naphthalene-1-carboxamide;1,2,3,4-tetrahydrochrysene
PubChem CID174864031
Molecular FormulaC36H38N2O
Molecular Weight514.71 g/mol
Exact Mass514.30
IUPAC Name1-azabicyclo[2.2.2]octane;naphthalene-1-carboxamide;1,2,3,4-tetrahydrochrysene
SMILESC1CN2CCC1CC2.NC(=O)c1cccc2ccccc12.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C11H9NO.C7H13N/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;1-4-8-5-2-7(1)3-6-8/h1,3,5,7,9-12H,2,4,6,8H2;1-7H,(H2,12,13);7H,1-6H2
InChIKeyUVWHGUUCZFWYPW-UHFFFAOYSA-N
XLogP7.91
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octane;naphthalene-1-carboxamide;1,2,3,4-tetrahydrochrysene?
The IUPAC name of 1-azabicyclo[2.2.2]octane;naphthalene-1-carboxamide;1,2,3,4-tetrahydrochrysene (CID 174864031) is 1-azabicyclo[2.2.2]octane;naphthalene-1-carboxamide;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 1-azabicyclo[2.2.2]octane;naphthalene-1-carboxamide;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 1-azabicyclo[2.2.2]octane;naphthalene-1-carboxamide;1,2,3,4-tetrahydrochrysene is C1CN2CCC1CC2.NC(=O)c1cccc2ccccc12.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of 1-azabicyclo[2.2.2]octane;naphthalene-1-carboxamide;1,2,3,4-tetrahydrochrysene?
The InChIKey is UVWHGUUCZFWYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C11H9NO.C7H13N/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;1-4-8-5-2-7(1)3-6-8/h1,3,5,7,9-12H,2,4,6,8H2;1-7H,(H2,12,13);7H,1-6H2.
What are the key properties of 1-azabicyclo[2.2.2]octane;naphthalene-1-carboxamide;1,2,3,4-tetrahydrochrysene?
1-azabicyclo[2.2.2]octane;naphthalene-1-carboxamide;1,2,3,4-tetrahydrochrysene has a molecular weight of 514.71 g/mol, XLogP of 7.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octane;naphthalene-1-carboxamide;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174864031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).