(3S)-10-acetamido-8-methoxy-3-methyl-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide

C26H36N4O5 — CID 92741715

About (3S)-10-acetamido-8-methoxy-3-methyl-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide

(3S)-10-acetamido-8-methoxy-3-methyl-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92741715) has the molecular formula C26H36N4O5 and a molecular weight of 484.60 g/mol. Its IUPAC name is (3S)-10-acetamido-8-methoxy-3-methyl-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-10-acetamido-8-methoxy-3-methyl-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
• PubChem CID: 92741715
• Molecular Formula: C26H36N4O5
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.27
• IUPAC Name: (3S)-10-acetamido-8-methoxy-3-methyl-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
• SMILES: COc1ccc2c(c1)c(NC(C)=O)c1n2C[C@@](C)(C(=O)NCCC(C)C)N(C[C@H]2CCCO2)C1=O
• InChI: InChI=1S/C26H36N4O5/c1-16(2)10-11-27-25(33)26(4)15-29-21-9-8-18(34-5)13-20(21)22(28-17(3)31)23(29)24(32)30(26)14-19-7-6-12-35-19/h8-9,13,16,19H,6-7,10-12,14-15H2,1-5H3,(H,27,33)(H,28,31)/t19-,26+/m1/s1
• InChIKey: UXGCMTVBHUBIBU-BCHFMIIMSA-N
• XLogP: 3.16
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-10-acetamido-8-methoxy-3-methyl-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide?

The IUPAC name of (3S)-10-acetamido-8-methoxy-3-methyl-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92741715) is (3S)-10-acetamido-8-methoxy-3-methyl-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide.

What is the SMILES notation for (3S)-10-acetamido-8-methoxy-3-methyl-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide?

The canonical SMILES for (3S)-10-acetamido-8-methoxy-3-methyl-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide is COc1ccc2c(c1)c(NC(C)=O)c1n2C[C@@](C)(C(=O)NCCC(C)C)N(C[C@H]2CCCO2)C1=O.

What is the InChIKey of (3S)-10-acetamido-8-methoxy-3-methyl-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide?

The InChIKey is UXGCMTVBHUBIBU-BCHFMIIMSA-N. The full InChI is InChI=1S/C26H36N4O5/c1-16(2)10-11-27-25(33)26(4)15-29-21-9-8-18(34-5)13-20(21)22(28-17(3)31)23(29)24(32)30(26)14-19-7-6-12-35-19/h8-9,13,16,19H,6-7,10-12,14-15H2,1-5H3,(H,27,33)(H,28,31)/t19-,26+/m1/s1.

What are the key properties of (3S)-10-acetamido-8-methoxy-3-methyl-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide?

(3S)-10-acetamido-8-methoxy-3-methyl-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-10-acetamido-8-methoxy-3-methyl-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92741715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).