(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxyethyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide

C25H26N4O6 — CID 136667053

IUPAC(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxyethyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide
SMILESCOCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C25H26N4O6/c1-33-9-8-28(15-22-26-19-5-3-2-4-18(19)24(31)27-22)25(32)16-12-23(30)29(14-16)17-6-7-20-21(13-17)35-11-10-34-20/h2-7,13,16H,8-12,14-15H2,1H3,(H,26,27,31)/t16-/m0/s1
InChIKeyABGHLZVHFUWLJS-INIZCTEOSA-N
MW478.51 g/mol
LogP1.72
Rot. Bonds7

About (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxyethyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide

(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxyethyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide (PubChem CID 136667053) has the molecular formula C25H26N4O6 and a molecular weight of 478.51 g/mol. Its IUPAC name is (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxyethyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxyethyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide
PubChem CID136667053
Molecular FormulaC25H26N4O6
Molecular Weight478.51 g/mol
Exact Mass478.19
IUPAC Name(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxyethyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide
SMILESCOCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C25H26N4O6/c1-33-9-8-28(15-22-26-19-5-3-2-4-18(19)24(31)27-22)25(32)16-12-23(30)29(14-16)17-6-7-20-21(13-17)35-11-10-34-20/h2-7,13,16H,8-12,14-15H2,1H3,(H,26,27,31)/t16-/m0/s1
InChIKeyABGHLZVHFUWLJS-INIZCTEOSA-N
XLogP1.72
TPSA114.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxyethyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide with MolForge

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Related Compounds

(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide
CID 136835342
(3R)-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135722298
N-benzyl-1-(4-ethoxyphenyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide
CID 135850115
N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 135842965
N-(2-methoxyethyl)-1-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3,4-dihydroisochromene-3-carboxamide
CID 135854771
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 163083460
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 56580921
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135821016
methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453
N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 135722240
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55980123
N-(2-methoxyethyl)-2,5-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]furan-3-carboxamide
CID 135939332

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxyethyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxyethyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide (CID 136667053) is (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxyethyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxyethyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxyethyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide is COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxyethyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is ABGHLZVHFUWLJS-INIZCTEOSA-N. The full InChI is InChI=1S/C25H26N4O6/c1-33-9-8-28(15-22-26-19-5-3-2-4-18(19)24(31)27-22)25(32)16-12-23(30)29(14-16)17-6-7-20-21(13-17)35-11-10-34-20/h2-7,13,16H,8-12,14-15H2,1H3,(H,26,27,31)/t16-/m0/s1.
What are the key properties of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxyethyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide?
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxyethyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 478.51 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxyethyl)-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 136667053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).