[1-[(dimethylamino)methyl]-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-tert-butylpiperazine-1-carboxylate

C34H45N5O5 — CID 165146144

About [1-[(dimethylamino)methyl]-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-tert-butylpiperazine-1-carboxylate

[1-[(dimethylamino)methyl]-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-tert-butylpiperazine-1-carboxylate (PubChem CID 165146144) has the molecular formula C34H45N5O5 and a molecular weight of 603.76 g/mol. Its IUPAC name is [1-[(dimethylamino)methyl]-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-tert-butylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [1-[(dimethylamino)methyl]-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-tert-butylpiperazine-1-carboxylate
• PubChem CID: 165146144
• Molecular Formula: C34H45N5O5
• Molecular Weight: 603.76 g/mol
• Exact Mass: 603.34
• IUPAC Name: [1-[(dimethylamino)methyl]-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-tert-butylpiperazine-1-carboxylate
• SMILES: CCC(C)(C=O)c1cc2n(c(=O)c1COC)Cc1cc3c(CN(C)C)c(OC(=O)N4CCN(C(C)(C)C)CC4)ccc3nc1-2
• InChI: InChI=1S/C34H45N5O5/c1-9-34(5,21-40)26-17-28-30-22(18-39(28)31(41)25(26)20-43-8)16-23-24(19-36(6)7)29(11-10-27(23)35-30)44-32(42)37-12-14-38(15-13-37)33(2,3)4/h10-11,16-17,21H,9,12-15,18-20H2,1-8H3
• InChIKey: XNAFDMYSDHXFEU-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 97.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.76
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(dimethylamino)methyl]-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-tert-butylpiperazine-1-carboxylate?

The IUPAC name of [1-[(dimethylamino)methyl]-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-tert-butylpiperazine-1-carboxylate (CID 165146144) is [1-[(dimethylamino)methyl]-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-tert-butylpiperazine-1-carboxylate.

What is the SMILES notation for [1-[(dimethylamino)methyl]-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-tert-butylpiperazine-1-carboxylate?

The canonical SMILES for [1-[(dimethylamino)methyl]-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-tert-butylpiperazine-1-carboxylate is CCC(C)(C=O)c1cc2n(c(=O)c1COC)Cc1cc3c(CN(C)C)c(OC(=O)N4CCN(C(C)(C)C)CC4)ccc3nc1-2.

What is the InChIKey of [1-[(dimethylamino)methyl]-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-tert-butylpiperazine-1-carboxylate?

The InChIKey is XNAFDMYSDHXFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O5/c1-9-34(5,21-40)26-17-28-30-22(18-39(28)31(41)25(26)20-43-8)16-23-24(19-36(6)7)29(11-10-27(23)35-30)44-32(42)37-12-14-38(15-13-37)33(2,3)4/h10-11,16-17,21H,9,12-15,18-20H2,1-8H3.

What are the key properties of [1-[(dimethylamino)methyl]-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-tert-butylpiperazine-1-carboxylate?

[1-[(dimethylamino)methyl]-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-tert-butylpiperazine-1-carboxylate has a molecular weight of 603.76 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(dimethylamino)methyl]-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] 4-tert-butylpiperazine-1-carboxylate is sourced from PubChem (CID 165146144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).