2-[1-[(dimethylamino)methyl]-2-methoxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane;4-[5-(N-methylanilino)pentyl]piperazine-1-carbaldehyde

C48H76N6O6 — CID 176554395

About 2-[1-[(dimethylamino)methyl]-2-methoxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane;4-[5-(N-methylanilino)pentyl]piperazine-1-carbaldehyde

2-[1-[(dimethylamino)methyl]-2-methoxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane;4-[5-(N-methylanilino)pentyl]piperazine-1-carbaldehyde (PubChem CID 176554395) has the molecular formula C48H76N6O6 and a molecular weight of 833.17 g/mol. Its IUPAC name is 2-[1-[(dimethylamino)methyl]-2-methoxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane;4-[5-(N-methylanilino)pentyl]piperazine-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-[1-[(dimethylamino)methyl]-2-methoxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane;4-[5-(N-methylanilino)pentyl]piperazine-1-carbaldehyde
• PubChem CID: 176554395
• Molecular Formula: C48H76N6O6
• Molecular Weight: 833.17 g/mol
• Exact Mass: 832.58
• IUPAC Name: 2-[1-[(dimethylamino)methyl]-2-methoxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane;4-[5-(N-methylanilino)pentyl]piperazine-1-carbaldehyde
• SMILES: CC.CC.CC.CC.CN(CCCCCN1CCN(C=O)CC1)c1ccccc1.COCc1c(C(O)C=O)cc2n(c1=O)Cc1cc3c(CN(C)C)c(OC)ccc3nc1-2
• InChI: InChI=1S/C23H25N3O5.C17H27N3O.4C2H6/c1-25(2)10-16-14-7-13-9-26-19(22(13)24-18(14)5-6-21(16)31-4)8-15(20(28)11-27)17(12-30-3)23(26)29;1-18(17-8-4-2-5-9-17)10-6-3-7-11-19-12-14-20(16-21)15-13-19;4*1-2/h5-8,11,20,28H,9-10,12H2,1-4H3;2,4-5,8-9,16H,3,6-7,10-15H2,1H3;4*1-2H3
• InChIKey: BSJRMNBIORKYLO-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 120.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.17
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(dimethylamino)methyl]-2-methoxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane;4-[5-(N-methylanilino)pentyl]piperazine-1-carbaldehyde?

The IUPAC name of 2-[1-[(dimethylamino)methyl]-2-methoxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane;4-[5-(N-methylanilino)pentyl]piperazine-1-carbaldehyde (CID 176554395) is 2-[1-[(dimethylamino)methyl]-2-methoxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane;4-[5-(N-methylanilino)pentyl]piperazine-1-carbaldehyde.

What is the SMILES notation for 2-[1-[(dimethylamino)methyl]-2-methoxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane;4-[5-(N-methylanilino)pentyl]piperazine-1-carbaldehyde?

The canonical SMILES for 2-[1-[(dimethylamino)methyl]-2-methoxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane;4-[5-(N-methylanilino)pentyl]piperazine-1-carbaldehyde is CC.CC.CC.CC.CN(CCCCCN1CCN(C=O)CC1)c1ccccc1.COCc1c(C(O)C=O)cc2n(c1=O)Cc1cc3c(CN(C)C)c(OC)ccc3nc1-2.

What is the InChIKey of 2-[1-[(dimethylamino)methyl]-2-methoxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane;4-[5-(N-methylanilino)pentyl]piperazine-1-carbaldehyde?

The InChIKey is BSJRMNBIORKYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5.C17H27N3O.4C2H6/c1-25(2)10-16-14-7-13-9-26-19(22(13)24-18(14)5-6-21(16)31-4)8-15(20(28)11-27)17(12-30-3)23(26)29;1-18(17-8-4-2-5-9-17)10-6-3-7-11-19-12-14-20(16-21)15-13-19;4*1-2/h5-8,11,20,28H,9-10,12H2,1-4H3;2,4-5,8-9,16H,3,6-7,10-15H2,1H3;4*1-2H3.

What are the key properties of 2-[1-[(dimethylamino)methyl]-2-methoxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane;4-[5-(N-methylanilino)pentyl]piperazine-1-carbaldehyde?

2-[1-[(dimethylamino)methyl]-2-methoxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane;4-[5-(N-methylanilino)pentyl]piperazine-1-carbaldehyde has a molecular weight of 833.17 g/mol, XLogP of 8.05, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(dimethylamino)methyl]-2-methoxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde;ethane;4-[5-(N-methylanilino)pentyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 176554395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).