3-O-ethyl 2-O-methyl 6-[[2-ethoxycarbonyl-4-(5-propan-2-yltetrazol-2-yl)pyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate

C26H42N6O6 — CID 22570629

About 3-O-ethyl 2-O-methyl 6-[[2-ethoxycarbonyl-4-(5-propan-2-yltetrazol-2-yl)pyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate

3-O-ethyl 2-O-methyl 6-[[2-ethoxycarbonyl-4-(5-propan-2-yltetrazol-2-yl)pyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 22570629) has the molecular formula C26H42N6O6 and a molecular weight of 534.66 g/mol. Its IUPAC name is 3-O-ethyl 2-O-methyl 6-[[2-ethoxycarbonyl-4-(5-propan-2-yltetrazol-2-yl)pyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 2-O-methyl 6-[[2-ethoxycarbonyl-4-(5-propan-2-yltetrazol-2-yl)pyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
• PubChem CID: 22570629
• Molecular Formula: C26H42N6O6
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.32
• IUPAC Name: 3-O-ethyl 2-O-methyl 6-[[2-ethoxycarbonyl-4-(5-propan-2-yltetrazol-2-yl)pyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
• SMILES: CCOC(=O)C1CC(n2nnc(C(C)C)n2)CN1CC1CCC2CN(C(=O)OC)C(C(=O)OCC)CC2C1
• InChI: InChI=1S/C26H42N6O6/c1-6-37-24(33)21-12-20(32-28-23(16(3)4)27-29-32)15-30(21)13-17-8-9-18-14-31(26(35)36-5)22(11-19(18)10-17)25(34)38-7-2/h16-22H,6-15H2,1-5H3
• InChIKey: HSJPPLPORWACFT-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 128.98 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 2-O-methyl 6-[[2-ethoxycarbonyl-4-(5-propan-2-yltetrazol-2-yl)pyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?

The IUPAC name of 3-O-ethyl 2-O-methyl 6-[[2-ethoxycarbonyl-4-(5-propan-2-yltetrazol-2-yl)pyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (CID 22570629) is 3-O-ethyl 2-O-methyl 6-[[2-ethoxycarbonyl-4-(5-propan-2-yltetrazol-2-yl)pyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate.

What is the SMILES notation for 3-O-ethyl 2-O-methyl 6-[[2-ethoxycarbonyl-4-(5-propan-2-yltetrazol-2-yl)pyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?

The canonical SMILES for 3-O-ethyl 2-O-methyl 6-[[2-ethoxycarbonyl-4-(5-propan-2-yltetrazol-2-yl)pyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is CCOC(=O)C1CC(n2nnc(C(C)C)n2)CN1CC1CCC2CN(C(=O)OC)C(C(=O)OCC)CC2C1.

What is the InChIKey of 3-O-ethyl 2-O-methyl 6-[[2-ethoxycarbonyl-4-(5-propan-2-yltetrazol-2-yl)pyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?

The InChIKey is HSJPPLPORWACFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N6O6/c1-6-37-24(33)21-12-20(32-28-23(16(3)4)27-29-32)15-30(21)13-17-8-9-18-14-31(26(35)36-5)22(11-19(18)10-17)25(34)38-7-2/h16-22H,6-15H2,1-5H3.

What are the key properties of 3-O-ethyl 2-O-methyl 6-[[2-ethoxycarbonyl-4-(5-propan-2-yltetrazol-2-yl)pyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?

3-O-ethyl 2-O-methyl 6-[[2-ethoxycarbonyl-4-(5-propan-2-yltetrazol-2-yl)pyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 534.66 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 2-O-methyl 6-[[2-ethoxycarbonyl-4-(5-propan-2-yltetrazol-2-yl)pyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 22570629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).