[(1aR,7bR)-3-methyl-1a,2-dihydro-1H-cyclopropa[c]quinolin-7b-yl]-[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methanone

C39H39NO2 — CID 164669155

About [(1aR,7bR)-3-methyl-1a,2-dihydro-1H-cyclopropa[c]quinolin-7b-yl]-[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methanone

[(1aR,7bR)-3-methyl-1a,2-dihydro-1H-cyclopropa[c]quinolin-7b-yl]-[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methanone (PubChem CID 164669155) has the molecular formula C39H39NO2 and a molecular weight of 553.75 g/mol. Its IUPAC name is [(1aR,7bR)-3-methyl-1a,2-dihydro-1H-cyclopropa[c]quinolin-7b-yl]-[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methanone.

Molecular Properties

• Compound Name: [(1aR,7bR)-3-methyl-1a,2-dihydro-1H-cyclopropa[c]quinolin-7b-yl]-[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methanone
• PubChem CID: 164669155
• Molecular Formula: C39H39NO2
• Molecular Weight: 553.75 g/mol
• Exact Mass: 553.30
• IUPAC Name: [(1aR,7bR)-3-methyl-1a,2-dihydro-1H-cyclopropa[c]quinolin-7b-yl]-[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methanone
• SMILES: COc1ccc(-c2ccc3cc(C(=O)[C@]45C[C@H]4CN(C)c4ccccc45)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C39H39NO2/c1-40-23-32-22-39(32,33-5-3-4-6-35(33)40)37(41)31-10-9-27-16-28(7-8-29(27)17-31)30-11-12-36(42-2)34(18-30)38-19-24-13-25(20-38)15-26(14-24)21-38/h3-12,16-18,24-26,32H,13-15,19-23H2,1-2H3/t24?,25?,26?,32-,38?,39+/m0/s1
• InChIKey: WISURDKWKVEUKD-FGGWBXASSA-N
• XLogP: 8.57
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.75
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(1aR,7bR)-3-methyl-1a,2-dihydro-1H-cyclopropa[c]quinolin-7b-yl]-[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methanone?

The IUPAC name of [(1aR,7bR)-3-methyl-1a,2-dihydro-1H-cyclopropa[c]quinolin-7b-yl]-[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methanone (CID 164669155) is [(1aR,7bR)-3-methyl-1a,2-dihydro-1H-cyclopropa[c]quinolin-7b-yl]-[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methanone.

What is the SMILES notation for [(1aR,7bR)-3-methyl-1a,2-dihydro-1H-cyclopropa[c]quinolin-7b-yl]-[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methanone?

The canonical SMILES for [(1aR,7bR)-3-methyl-1a,2-dihydro-1H-cyclopropa[c]quinolin-7b-yl]-[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methanone is COc1ccc(-c2ccc3cc(C(=O)[C@]45C[C@H]4CN(C)c4ccccc45)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of [(1aR,7bR)-3-methyl-1a,2-dihydro-1H-cyclopropa[c]quinolin-7b-yl]-[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methanone?

The InChIKey is WISURDKWKVEUKD-FGGWBXASSA-N. The full InChI is InChI=1S/C39H39NO2/c1-40-23-32-22-39(32,33-5-3-4-6-35(33)40)37(41)31-10-9-27-16-28(7-8-29(27)17-31)30-11-12-36(42-2)34(18-30)38-19-24-13-25(20-38)15-26(14-24)21-38/h3-12,16-18,24-26,32H,13-15,19-23H2,1-2H3/t24?,25?,26?,32-,38?,39+/m0/s1.

What are the key properties of [(1aR,7bR)-3-methyl-1a,2-dihydro-1H-cyclopropa[c]quinolin-7b-yl]-[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methanone?

[(1aR,7bR)-3-methyl-1a,2-dihydro-1H-cyclopropa[c]quinolin-7b-yl]-[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methanone has a molecular weight of 553.75 g/mol, XLogP of 8.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1aR,7bR)-3-methyl-1a,2-dihydro-1H-cyclopropa[c]quinolin-7b-yl]-[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methanone is sourced from PubChem (CID 164669155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).