2-[2-(5-amino-4,4-dimethylpentoxy)-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanal

C30H39N3O4 — CID 163276439

IUPAC2-[2-(5-amino-4,4-dimethylpentoxy)-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanal
SMILESCCc1c2c(nc3ccc(OCCCC(C)(C)CN)cc13)-c1cc(C(C=O)CC)c(COC)c(=O)n1C2
InChIInChI=1S/C30H39N3O4/c1-6-19(16-34)22-14-27-28-24(15-33(27)29(35)25(22)17-36-5)21(7-2)23-13-20(9-10-26(23)32-28)37-12-8-11-30(3,4)18-31/h9-10,13-14,16,19H,6-8,11-12,15,17-18,31H2,1-5H3
InChIKeyGOIDJIRXHNSKBH-UHFFFAOYSA-N
MW505.66 g/mol
LogP4.97
Rot. Bonds12

About 2-[2-(5-amino-4,4-dimethylpentoxy)-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanal

2-[2-(5-amino-4,4-dimethylpentoxy)-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanal (PubChem CID 163276439) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is 2-[2-(5-amino-4,4-dimethylpentoxy)-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanal.

Molecular Properties

Compound Name2-[2-(5-amino-4,4-dimethylpentoxy)-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanal
PubChem CID163276439
Molecular FormulaC30H39N3O4
Molecular Weight505.66 g/mol
Exact Mass505.29
IUPAC Name2-[2-(5-amino-4,4-dimethylpentoxy)-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanal
SMILESCCc1c2c(nc3ccc(OCCCC(C)(C)CN)cc13)-c1cc(C(C=O)CC)c(COC)c(=O)n1C2
InChIInChI=1S/C30H39N3O4/c1-6-19(16-34)22-14-27-28-24(15-33(27)29(35)25(22)17-36-5)21(7-2)23-13-20(9-10-26(23)32-28)37-12-8-11-30(3,4)18-31/h9-10,13-14,16,19H,6-8,11-12,15,17-18,31H2,1-5H3
InChIKeyGOIDJIRXHNSKBH-UHFFFAOYSA-N
XLogP4.97
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[12-ethyl-2-methoxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanal
CID 165146250
2-[12-ethyl-8-(methoxymethyl)-2-(2-methylpropoxy)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-methoxyacetaldehyde
CID 177177505
12-ethyl-2-methoxy-8-(methoxymethyl)-7-propyl-11H-indolizino[1,2-b]quinolin-9-one
CID 165146233
2-amino-N-[[7-(1-hydroxy-2-oxoethyl)-2-methoxy-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-12-yl]methyl]acetamide
CID 168986491
N-[[12-ethyl-8-(methoxymethyl)-7-(2-methyl-1-oxobutan-2-yl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl]oxymethyl]formamide;4-(2-methylpropanimidoyl)phenol
CID 163276435
[12-ethyl-2-hydroxy-7-(1-hydroxyethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl formate
CID 153350098
12-ethyl-8-(methoxymethyl)-7-(1-methoxy-2-methylbutan-2-yl)-11H-indolizino[1,2-b]quinolin-9-one
CID 155108656
2-[12-(aminomethyl)-1-ethyl-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde
CID 165141197
2-[2,3-bis(ethenyl)-8-(methoxymethyl)-7-oxo-5H-pyrido[2,3-a]indolizin-9-yl]butanal
CID 178136482
ethane;7-ethoxy-10-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 178093851
2-[2-[2-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carbonyl]prop-2-enoxy]-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde
CID 178153291
[12-ethyl-7-(1-hydroxy-2-oxoethyl)-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-2-yl] N-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]propyl]-N-methylcarbamate
CID 144807767

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-amino-4,4-dimethylpentoxy)-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanal?
The IUPAC name of 2-[2-(5-amino-4,4-dimethylpentoxy)-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanal (CID 163276439) is 2-[2-(5-amino-4,4-dimethylpentoxy)-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanal.
What is the SMILES notation for 2-[2-(5-amino-4,4-dimethylpentoxy)-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanal?
The canonical SMILES for 2-[2-(5-amino-4,4-dimethylpentoxy)-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanal is CCc1c2c(nc3ccc(OCCCC(C)(C)CN)cc13)-c1cc(C(C=O)CC)c(COC)c(=O)n1C2.
What is the InChIKey of 2-[2-(5-amino-4,4-dimethylpentoxy)-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanal?
The InChIKey is GOIDJIRXHNSKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-6-19(16-34)22-14-27-28-24(15-33(27)29(35)25(22)17-36-5)21(7-2)23-13-20(9-10-26(23)32-28)37-12-8-11-30(3,4)18-31/h9-10,13-14,16,19H,6-8,11-12,15,17-18,31H2,1-5H3.
What are the key properties of 2-[2-(5-amino-4,4-dimethylpentoxy)-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanal?
2-[2-(5-amino-4,4-dimethylpentoxy)-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanal has a molecular weight of 505.66 g/mol, XLogP of 4.97, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-amino-4,4-dimethylpentoxy)-12-ethyl-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanal is sourced from PubChem (CID 163276439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).