N-[(2S)-4-cyclopentyl-1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-methyl-3-oxobutan-2-yl]formamide

C23H32N2O5 — CID 7097386

About N-[(2S)-4-cyclopentyl-1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-methyl-3-oxobutan-2-yl]formamide

N-[(2S)-4-cyclopentyl-1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-methyl-3-oxobutan-2-yl]formamide (PubChem CID 7097386) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[(2S)-4-cyclopentyl-1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-methyl-3-oxobutan-2-yl]formamide.

Molecular Properties

• Compound Name: N-[(2S)-4-cyclopentyl-1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-methyl-3-oxobutan-2-yl]formamide
• PubChem CID: 7097386
• Molecular Formula: C23H32N2O5
• Molecular Weight: 416.52 g/mol
• Exact Mass: 416.23
• IUPAC Name: N-[(2S)-4-cyclopentyl-1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-methyl-3-oxobutan-2-yl]formamide
• SMILES: COc1c2c(cc3c1[C@@H](C[C@](C)(NC=O)C(=O)CC1CCCC1)N(C)CC3)OCO2
• InChI: InChI=1S/C23H32N2O5/c1-23(24-13-26,19(27)10-15-6-4-5-7-15)12-17-20-16(8-9-25(17)2)11-18-21(22(20)28-3)30-14-29-18/h11,13,15,17H,4-10,12,14H2,1-3H3,(H,24,26)/t17-,23+/m1/s1
• InChIKey: FPAPHBQBVPMACY-HXOBKFHXSA-N
• XLogP: 3.00
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.52
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-cyclopentyl-1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-methyl-3-oxobutan-2-yl]formamide?

The IUPAC name of N-[(2S)-4-cyclopentyl-1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-methyl-3-oxobutan-2-yl]formamide (CID 7097386) is N-[(2S)-4-cyclopentyl-1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-methyl-3-oxobutan-2-yl]formamide.

What is the SMILES notation for N-[(2S)-4-cyclopentyl-1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-methyl-3-oxobutan-2-yl]formamide?

The canonical SMILES for N-[(2S)-4-cyclopentyl-1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-methyl-3-oxobutan-2-yl]formamide is COc1c2c(cc3c1[C@@H](C[C@](C)(NC=O)C(=O)CC1CCCC1)N(C)CC3)OCO2.

What is the InChIKey of N-[(2S)-4-cyclopentyl-1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-methyl-3-oxobutan-2-yl]formamide?

The InChIKey is FPAPHBQBVPMACY-HXOBKFHXSA-N. The full InChI is InChI=1S/C23H32N2O5/c1-23(24-13-26,19(27)10-15-6-4-5-7-15)12-17-20-16(8-9-25(17)2)11-18-21(22(20)28-3)30-14-29-18/h11,13,15,17H,4-10,12,14H2,1-3H3,(H,24,26)/t17-,23+/m1/s1.

What are the key properties of N-[(2S)-4-cyclopentyl-1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-methyl-3-oxobutan-2-yl]formamide?

N-[(2S)-4-cyclopentyl-1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-methyl-3-oxobutan-2-yl]formamide has a molecular weight of 416.52 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-cyclopentyl-1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-methyl-3-oxobutan-2-yl]formamide is sourced from PubChem (CID 7097386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).