[6-[(8aS)-5-methyl-6a,7,8,8a-tetrahydrocyclobuta[h]quinolin-3-yl]-8-[(1R)-2-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,3-dimethylmorpholin-4-yl)methanone

C34H43N3O2 — CID 170023384

About [6-[(8aS)-5-methyl-6a,7,8,8a-tetrahydrocyclobuta[h]quinolin-3-yl]-8-[(1R)-2-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,3-dimethylmorpholin-4-yl)methanone

[6-[(8aS)-5-methyl-6a,7,8,8a-tetrahydrocyclobuta[h]quinolin-3-yl]-8-[(1R)-2-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,3-dimethylmorpholin-4-yl)methanone (PubChem CID 170023384) has the molecular formula C34H43N3O2 and a molecular weight of 525.74 g/mol. Its IUPAC name is [6-[(8aS)-5-methyl-6a,7,8,8a-tetrahydrocyclobuta[h]quinolin-3-yl]-8-[(1R)-2-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,3-dimethylmorpholin-4-yl)methanone.

Molecular Properties

• Compound Name: [6-[(8aS)-5-methyl-6a,7,8,8a-tetrahydrocyclobuta[h]quinolin-3-yl]-8-[(1R)-2-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,3-dimethylmorpholin-4-yl)methanone
• PubChem CID: 170023384
• Molecular Formula: C34H43N3O2
• Molecular Weight: 525.74 g/mol
• Exact Mass: 525.34
• IUPAC Name: [6-[(8aS)-5-methyl-6a,7,8,8a-tetrahydrocyclobuta[h]quinolin-3-yl]-8-[(1R)-2-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,3-dimethylmorpholin-4-yl)methanone
• SMILES: CC1=CC2CC[C@@H]2c2ncc(-c3cc4c(c([C@@H]5CCCC5C)c3)CN(C(=O)N3CCOCC3(C)C)CC4)cc21
• InChI: InChI=1S/C34H43N3O2/c1-21-6-5-7-27(21)30-16-25(26-17-29-22(2)14-23-8-9-28(23)32(29)35-18-26)15-24-10-11-36(19-31(24)30)33(38)37-12-13-39-20-34(37,3)4/h14-18,21,23,27-28H,5-13,19-20H2,1-4H3/t21?,23?,27-,28+/m1/s1
• InChIKey: ALSXMRQIPRJZOT-VSCUKTALSA-N
• XLogP: 7.15
• TPSA: 45.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.74
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [6-[(8aS)-5-methyl-6a,7,8,8a-tetrahydrocyclobuta[h]quinolin-3-yl]-8-[(1R)-2-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,3-dimethylmorpholin-4-yl)methanone?

The IUPAC name of [6-[(8aS)-5-methyl-6a,7,8,8a-tetrahydrocyclobuta[h]quinolin-3-yl]-8-[(1R)-2-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,3-dimethylmorpholin-4-yl)methanone (CID 170023384) is [6-[(8aS)-5-methyl-6a,7,8,8a-tetrahydrocyclobuta[h]quinolin-3-yl]-8-[(1R)-2-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,3-dimethylmorpholin-4-yl)methanone.

What is the SMILES notation for [6-[(8aS)-5-methyl-6a,7,8,8a-tetrahydrocyclobuta[h]quinolin-3-yl]-8-[(1R)-2-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,3-dimethylmorpholin-4-yl)methanone?

The canonical SMILES for [6-[(8aS)-5-methyl-6a,7,8,8a-tetrahydrocyclobuta[h]quinolin-3-yl]-8-[(1R)-2-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,3-dimethylmorpholin-4-yl)methanone is CC1=CC2CC[C@@H]2c2ncc(-c3cc4c(c([C@@H]5CCCC5C)c3)CN(C(=O)N3CCOCC3(C)C)CC4)cc21.

What is the InChIKey of [6-[(8aS)-5-methyl-6a,7,8,8a-tetrahydrocyclobuta[h]quinolin-3-yl]-8-[(1R)-2-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,3-dimethylmorpholin-4-yl)methanone?

The InChIKey is ALSXMRQIPRJZOT-VSCUKTALSA-N. The full InChI is InChI=1S/C34H43N3O2/c1-21-6-5-7-27(21)30-16-25(26-17-29-22(2)14-23-8-9-28(23)32(29)35-18-26)15-24-10-11-36(19-31(24)30)33(38)37-12-13-39-20-34(37,3)4/h14-18,21,23,27-28H,5-13,19-20H2,1-4H3/t21?,23?,27-,28+/m1/s1.

What are the key properties of [6-[(8aS)-5-methyl-6a,7,8,8a-tetrahydrocyclobuta[h]quinolin-3-yl]-8-[(1R)-2-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,3-dimethylmorpholin-4-yl)methanone?

[6-[(8aS)-5-methyl-6a,7,8,8a-tetrahydrocyclobuta[h]quinolin-3-yl]-8-[(1R)-2-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,3-dimethylmorpholin-4-yl)methanone has a molecular weight of 525.74 g/mol, XLogP of 7.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(8aS)-5-methyl-6a,7,8,8a-tetrahydrocyclobuta[h]quinolin-3-yl]-8-[(1R)-2-methylcyclopentyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,3-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 170023384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).