(4-methylcyclohexa-1,5-dien-1-yl)methyl N-[2-(9,11-dimethoxy-1-methyl-4-oxo-3-propyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)phenyl]carbamate

C34H41N3O6 — CID 142184734

About (4-methylcyclohexa-1,5-dien-1-yl)methyl N-[2-(9,11-dimethoxy-1-methyl-4-oxo-3-propyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)phenyl]carbamate

(4-methylcyclohexa-1,5-dien-1-yl)methyl N-[2-(9,11-dimethoxy-1-methyl-4-oxo-3-propyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)phenyl]carbamate (PubChem CID 142184734) has the molecular formula C34H41N3O6 and a molecular weight of 587.72 g/mol. Its IUPAC name is (4-methylcyclohexa-1,5-dien-1-yl)methyl N-[2-(9,11-dimethoxy-1-methyl-4-oxo-3-propyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)phenyl]carbamate.

Molecular Properties

• Compound Name: (4-methylcyclohexa-1,5-dien-1-yl)methyl N-[2-(9,11-dimethoxy-1-methyl-4-oxo-3-propyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)phenyl]carbamate
• PubChem CID: 142184734
• Molecular Formula: C34H41N3O6
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.30
• IUPAC Name: (4-methylcyclohexa-1,5-dien-1-yl)methyl N-[2-(9,11-dimethoxy-1-methyl-4-oxo-3-propyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)phenyl]carbamate
• SMILES: CCCC1C(=O)N2CCc3cc(OC)cc(OC)c3C2C(C)N1C(=O)c1ccccc1NC(=O)OCC1=CCC(C)C=C1
• InChI: InChI=1S/C34H41N3O6/c1-6-9-28-33(39)36-17-16-24-18-25(41-4)19-29(42-5)30(24)31(36)22(3)37(28)32(38)26-10-7-8-11-27(26)35-34(40)43-20-23-14-12-21(2)13-15-23/h7-8,10-12,14-15,18-19,21-22,28,31H,6,9,13,16-17,20H2,1-5H3,(H,35,40)
• InChIKey: MRPNFOQZTRRHPJ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexa-1,5-dien-1-yl)methyl N-[2-(9,11-dimethoxy-1-methyl-4-oxo-3-propyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)phenyl]carbamate?

The IUPAC name of (4-methylcyclohexa-1,5-dien-1-yl)methyl N-[2-(9,11-dimethoxy-1-methyl-4-oxo-3-propyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)phenyl]carbamate (CID 142184734) is (4-methylcyclohexa-1,5-dien-1-yl)methyl N-[2-(9,11-dimethoxy-1-methyl-4-oxo-3-propyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)phenyl]carbamate.

What is the SMILES notation for (4-methylcyclohexa-1,5-dien-1-yl)methyl N-[2-(9,11-dimethoxy-1-methyl-4-oxo-3-propyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)phenyl]carbamate?

The canonical SMILES for (4-methylcyclohexa-1,5-dien-1-yl)methyl N-[2-(9,11-dimethoxy-1-methyl-4-oxo-3-propyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)phenyl]carbamate is CCCC1C(=O)N2CCc3cc(OC)cc(OC)c3C2C(C)N1C(=O)c1ccccc1NC(=O)OCC1=CCC(C)C=C1.

What is the InChIKey of (4-methylcyclohexa-1,5-dien-1-yl)methyl N-[2-(9,11-dimethoxy-1-methyl-4-oxo-3-propyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)phenyl]carbamate?

The InChIKey is MRPNFOQZTRRHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O6/c1-6-9-28-33(39)36-17-16-24-18-25(41-4)19-29(42-5)30(24)31(36)22(3)37(28)32(38)26-10-7-8-11-27(26)35-34(40)43-20-23-14-12-21(2)13-15-23/h7-8,10-12,14-15,18-19,21-22,28,31H,6,9,13,16-17,20H2,1-5H3,(H,35,40).

What are the key properties of (4-methylcyclohexa-1,5-dien-1-yl)methyl N-[2-(9,11-dimethoxy-1-methyl-4-oxo-3-propyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)phenyl]carbamate?

(4-methylcyclohexa-1,5-dien-1-yl)methyl N-[2-(9,11-dimethoxy-1-methyl-4-oxo-3-propyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)phenyl]carbamate has a molecular weight of 587.72 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylcyclohexa-1,5-dien-1-yl)methyl N-[2-(9,11-dimethoxy-1-methyl-4-oxo-3-propyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbonyl)phenyl]carbamate is sourced from PubChem (CID 142184734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).