N-[4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-1,2-dihydroacenaphthylene-5-carboxamide

C30H32N2O2 — CID 2295147

About N-[4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-1,2-dihydroacenaphthylene-5-carboxamide

N-[4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-1,2-dihydroacenaphthylene-5-carboxamide (PubChem CID 2295147) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-1,2-dihydroacenaphthylene-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-1,2-dihydroacenaphthylene-5-carboxamide
• PubChem CID: 2295147
• Molecular Formula: C30H32N2O2
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.25
• IUPAC Name: N-[4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-1,2-dihydroacenaphthylene-5-carboxamide
• SMILES: CC1(C)C[C@H]2C[C@](C)(CN2C(=O)c2ccc(NC(=O)c3ccc4c5c(cccc35)CC4)cc2)C1
• InChI: InChI=1S/C30H32N2O2/c1-29(2)15-23-16-30(3,17-29)18-32(23)28(34)21-9-12-22(13-10-21)31-27(33)25-14-11-20-8-7-19-5-4-6-24(25)26(19)20/h4-6,9-14,23H,7-8,15-18H2,1-3H3,(H,31,33)/t23-,30-/m0/s1
• InChIKey: YQFJBIHHCWYFEL-JHOBJCJYSA-N
• XLogP: 6.23
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-1,2-dihydroacenaphthylene-5-carboxamide?

The IUPAC name of N-[4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-1,2-dihydroacenaphthylene-5-carboxamide (CID 2295147) is N-[4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-1,2-dihydroacenaphthylene-5-carboxamide.

What is the SMILES notation for N-[4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-1,2-dihydroacenaphthylene-5-carboxamide?

The canonical SMILES for N-[4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-1,2-dihydroacenaphthylene-5-carboxamide is CC1(C)C[C@H]2C[C@](C)(CN2C(=O)c2ccc(NC(=O)c3ccc4c5c(cccc35)CC4)cc2)C1.

What is the InChIKey of N-[4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-1,2-dihydroacenaphthylene-5-carboxamide?

The InChIKey is YQFJBIHHCWYFEL-JHOBJCJYSA-N. The full InChI is InChI=1S/C30H32N2O2/c1-29(2)15-23-16-30(3,17-29)18-32(23)28(34)21-9-12-22(13-10-21)31-27(33)25-14-11-20-8-7-19-5-4-6-24(25)26(19)20/h4-6,9-14,23H,7-8,15-18H2,1-3H3,(H,31,33)/t23-,30-/m0/s1.

What are the key properties of N-[4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-1,2-dihydroacenaphthylene-5-carboxamide?

N-[4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-1,2-dihydroacenaphthylene-5-carboxamide has a molecular weight of 452.60 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-1,2-dihydroacenaphthylene-5-carboxamide is sourced from PubChem (CID 2295147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).