6-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]-3-propyl-1H-quinazoline-2,4-dione;methyl 2-amino-5-(1-hydroxy-2-methylindolizine-3-carbonyl)benzoate

C42H41N5O9 — CID 159888081

IUPAC6-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]-3-propyl-1H-quinazoline-2,4-dione;methyl 2-amino-5-(1-hydroxy-2-methylindolizine-3-carbonyl)benzoate
SMILESCCCn1c(=O)[nH]c2ccc(C(=O)c3c(C)c(OCCOC)c4ccccn34)cc2c1=O.COC(=O)c1cc(C(=O)c2c(C)c(O)c3ccccn23)ccc1N
InChIInChI=1S/C24H25N3O5.C18H16N2O4/c1-4-10-27-23(29)17-14-16(8-9-18(17)25-24(27)30)21(28)20-15(2)22(32-13-12-31-3)19-7-5-6-11-26(19)20;1-10-15(20-8-4-3-5-14(20)16(10)21)17(22)11-6-7-13(19)12(9-11)18(23)24-2/h5-9,11,14H,4,10,12-13H2,1-3H3,(H,25,30);3-9,21H,19H2,1-2H3
InChIKeyNUJWRCAFMVFPQB-UHFFFAOYSA-N
MW759.82 g/mol
LogP5.47
Rot. Bonds11

About 6-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]-3-propyl-1H-quinazoline-2,4-dione;methyl 2-amino-5-(1-hydroxy-2-methylindolizine-3-carbonyl)benzoate

6-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]-3-propyl-1H-quinazoline-2,4-dione;methyl 2-amino-5-(1-hydroxy-2-methylindolizine-3-carbonyl)benzoate (PubChem CID 159888081) has the molecular formula C42H41N5O9 and a molecular weight of 759.82 g/mol. Its IUPAC name is 6-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]-3-propyl-1H-quinazoline-2,4-dione;methyl 2-amino-5-(1-hydroxy-2-methylindolizine-3-carbonyl)benzoate.

Molecular Properties

Compound Name6-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]-3-propyl-1H-quinazoline-2,4-dione;methyl 2-amino-5-(1-hydroxy-2-methylindolizine-3-carbonyl)benzoate
PubChem CID159888081
Molecular FormulaC42H41N5O9
Molecular Weight759.82 g/mol
Exact Mass759.29
IUPAC Name6-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]-3-propyl-1H-quinazoline-2,4-dione;methyl 2-amino-5-(1-hydroxy-2-methylindolizine-3-carbonyl)benzoate
SMILESCCCn1c(=O)[nH]c2ccc(C(=O)c3c(C)c(OCCOC)c4ccccn34)cc2c1=O.COC(=O)c1cc(C(=O)c2c(C)c(O)c3ccccn23)ccc1N
InChIInChI=1S/C24H25N3O5.C18H16N2O4/c1-4-10-27-23(29)17-14-16(8-9-18(17)25-24(27)30)21(28)20-15(2)22(32-13-12-31-3)19-7-5-6-11-26(19)20;1-10-15(20-8-4-3-5-14(20)16(10)21)17(22)11-6-7-13(19)12(9-11)18(23)24-2/h5-9,11,14H,4,10,12-13H2,1-3H3,(H,25,30);3-9,21H,19H2,1-2H3
InChIKeyNUJWRCAFMVFPQB-UHFFFAOYSA-N
XLogP5.47
TPSA188.83 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.82
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]benzoate
CID 66653176
methyl 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate
CID 66653263
3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizine-1-carboxylic acid
CID 151503394
2-amino-5-[1-[2-[2-[2-[2-[3-[2-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]oxyethoxymethoxy]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylindolizine-3-carbonyl]benzoic acid
CID 87261266
methyl 2-[6-[2-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]indolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetate
CID 131734304
2-[7-[1-[3-[2-[2-[2-[2-[3-[3-[3-(carboxymethyl)-2,4-dioxo-1H-quinazoline-7-carbonyl]-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]-2,4-dioxo-1H-quinazolin-3-yl]acetic acid
CID 71622023
2-amino-5-[2-methyl-1-[(3,4,5-trimethoxybenzoyl)amino]indolizine-3-carbonyl]benzoic acid
CID 11785380
2-amino-5-[1-[4-[2-[2-[2-[2-[4-[3-(4-amino-3-carboxybenzoyl)-2-methylindolizin-1-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-2-methylindolizine-3-carbonyl]benzoic acid
CID 87261268
potassium;3-(4-amino-3-methoxycarbonylbenzoyl)-1-methoxy-2-methylindolizin-6-olate;1-iodo-2-(2-iodoethoxy)ethane;methyl 2-amino-5-[8-[2-[2-[3-(4-amino-3-methoxycarbonylbenzoyl)-1-methoxy-2-methylindolizin-6-yl]oxyethoxy]ethoxy]-1-methoxy-2-methylindolizine-3-carbonyl]benzoate;methyl 2-amino-5-(8-hydroxy-1-methoxy-2-methylindolizine-3-carbonyl)benzoate;methyl 2-amino-5-[8-[2-(2-iodoethoxy)ethoxy]-1-methoxy-2-methylindolizine-3-carbonyl]benzoate
CID 159952821
6-(1-methoxy-2-methylindolizine-3-carbonyl)-1-methylquinolin-4-one
CID 141434341
2-[(2-cyanoacetyl)amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate
CID 168521711
2-amino-5-[3-[2-[2-[2-[2-[2-[2-[2-[1-(4-amino-3-carboxybenzoyl)-2-methylindolizin-3-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylindolizine-1-carbonyl]benzoic acid
CID 24738804

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]-3-propyl-1H-quinazoline-2,4-dione;methyl 2-amino-5-(1-hydroxy-2-methylindolizine-3-carbonyl)benzoate?
The IUPAC name of 6-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]-3-propyl-1H-quinazoline-2,4-dione;methyl 2-amino-5-(1-hydroxy-2-methylindolizine-3-carbonyl)benzoate (CID 159888081) is 6-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]-3-propyl-1H-quinazoline-2,4-dione;methyl 2-amino-5-(1-hydroxy-2-methylindolizine-3-carbonyl)benzoate.
What is the SMILES notation for 6-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]-3-propyl-1H-quinazoline-2,4-dione;methyl 2-amino-5-(1-hydroxy-2-methylindolizine-3-carbonyl)benzoate?
The canonical SMILES for 6-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]-3-propyl-1H-quinazoline-2,4-dione;methyl 2-amino-5-(1-hydroxy-2-methylindolizine-3-carbonyl)benzoate is CCCn1c(=O)[nH]c2ccc(C(=O)c3c(C)c(OCCOC)c4ccccn34)cc2c1=O.COC(=O)c1cc(C(=O)c2c(C)c(O)c3ccccn23)ccc1N.
What is the InChIKey of 6-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]-3-propyl-1H-quinazoline-2,4-dione;methyl 2-amino-5-(1-hydroxy-2-methylindolizine-3-carbonyl)benzoate?
The InChIKey is NUJWRCAFMVFPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5.C18H16N2O4/c1-4-10-27-23(29)17-14-16(8-9-18(17)25-24(27)30)21(28)20-15(2)22(32-13-12-31-3)19-7-5-6-11-26(19)20;1-10-15(20-8-4-3-5-14(20)16(10)21)17(22)11-6-7-13(19)12(9-11)18(23)24-2/h5-9,11,14H,4,10,12-13H2,1-3H3,(H,25,30);3-9,21H,19H2,1-2H3.
What are the key properties of 6-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]-3-propyl-1H-quinazoline-2,4-dione;methyl 2-amino-5-(1-hydroxy-2-methylindolizine-3-carbonyl)benzoate?
6-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]-3-propyl-1H-quinazoline-2,4-dione;methyl 2-amino-5-(1-hydroxy-2-methylindolizine-3-carbonyl)benzoate has a molecular weight of 759.82 g/mol, XLogP of 5.47, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]-3-propyl-1H-quinazoline-2,4-dione;methyl 2-amino-5-(1-hydroxy-2-methylindolizine-3-carbonyl)benzoate is sourced from PubChem (CID 159888081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).