(3S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

C27H30FN3O4 — CID 92739877

About (3S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

(3S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92739877) has the molecular formula C27H30FN3O4 and a molecular weight of 479.55 g/mol. Its IUPAC name is (3S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
• PubChem CID: 92739877
• Molecular Formula: C27H30FN3O4
• Molecular Weight: 479.55 g/mol
• Exact Mass: 479.22
• IUPAC Name: (3S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
• SMILES: COc1ccc(OC)c2c1cc1n2C[C@@](C)(C(=O)NC2CCCC2)N(Cc2ccccc2F)C1=O
• InChI: InChI=1S/C27H30FN3O4/c1-27(26(33)29-18-9-5-6-10-18)16-30-21(14-19-22(34-2)12-13-23(35-3)24(19)30)25(32)31(27)15-17-8-4-7-11-20(17)28/h4,7-8,11-14,18H,5-6,9-10,15-16H2,1-3H3,(H,29,33)/t27-/m0/s1
• InChIKey: MZMRTTLGXREJFD-MHZLTWQESA-N
• XLogP: 4.27
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.55
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

The IUPAC name of (3S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92739877) is (3S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

What is the SMILES notation for (3S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

The canonical SMILES for (3S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is COc1ccc(OC)c2c1cc1n2C[C@@](C)(C(=O)NC2CCCC2)N(Cc2ccccc2F)C1=O.

What is the InChIKey of (3S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

The InChIKey is MZMRTTLGXREJFD-MHZLTWQESA-N. The full InChI is InChI=1S/C27H30FN3O4/c1-27(26(33)29-18-9-5-6-10-18)16-30-21(14-19-22(34-2)12-13-23(35-3)24(19)30)25(32)31(27)15-17-8-4-7-11-20(17)28/h4,7-8,11-14,18H,5-6,9-10,15-16H2,1-3H3,(H,29,33)/t27-/m0/s1.

What are the key properties of (3S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

(3S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 479.55 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92739877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).