ethyl 1-[5-[(3S,5S)-1-benzoyl-5-methoxycarbonylpyrrolidin-3-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate

C25H24N6O6 — CID 157022921

IUPACethyl 1-[5-[(3S,5S)-1-benzoyl-5-methoxycarbonylpyrrolidin-3-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccn([C@H]4C[C@@H](C(=O)OC)N(C(=O)c5ccccc5)C4)c3c(=O)[nH]2)c1
InChIInChI=1S/C25H24N6O6/c1-3-37-23(34)16-12-26-31(13-16)25-27-18-9-10-29(20(18)21(32)28-25)17-11-19(24(35)36-2)30(14-17)22(33)15-7-5-4-6-8-15/h4-10,12-13,17,19H,3,11,14H2,1-2H3,(H,27,28,32)/t17-,19-/m0/s1
InChIKeyVQJLUYJDFSIEET-HKUYNNGSSA-N
MW504.50 g/mol
LogP1.72
Rot. Bonds6

About ethyl 1-[5-[(3S,5S)-1-benzoyl-5-methoxycarbonylpyrrolidin-3-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate

ethyl 1-[5-[(3S,5S)-1-benzoyl-5-methoxycarbonylpyrrolidin-3-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate (PubChem CID 157022921) has the molecular formula C25H24N6O6 and a molecular weight of 504.50 g/mol. Its IUPAC name is ethyl 1-[5-[(3S,5S)-1-benzoyl-5-methoxycarbonylpyrrolidin-3-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[(3S,5S)-1-benzoyl-5-methoxycarbonylpyrrolidin-3-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate
PubChem CID157022921
Molecular FormulaC25H24N6O6
Molecular Weight504.50 g/mol
Exact Mass504.18
IUPAC Nameethyl 1-[5-[(3S,5S)-1-benzoyl-5-methoxycarbonylpyrrolidin-3-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccn([C@H]4C[C@@H](C(=O)OC)N(C(=O)c5ccccc5)C4)c3c(=O)[nH]2)c1
InChIInChI=1S/C25H24N6O6/c1-3-37-23(34)16-12-26-31(13-16)25-27-18-9-10-29(20(18)21(32)28-25)17-11-19(24(35)36-2)30(14-17)22(33)15-7-5-4-6-8-15/h4-10,12-13,17,19H,3,11,14H2,1-2H3,(H,27,28,32)/t17-,19-/m0/s1
InChIKeyVQJLUYJDFSIEET-HKUYNNGSSA-N
XLogP1.72
TPSA141.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.50
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 1-[5-[(3S,5S)-1-benzoyl-5-methoxycarbonylpyrrolidin-3-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate with MolForge

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Related Compounds

2-[5-methyl-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049812
Benzyl 1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate
CID 137049279
2-[5-methyl-4-(2-oxa-7-azaspiro[4.4]nonane-7-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049467
Ethyl 5-[[1-(3-benzamidopropyl)pyrazol-4-yl]amino]pyrimidine-4-carboxylate
CID 131974133
benzyl (2R)-1-[5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylate
CID 137128043
5-(1-methylpyrazol-4-yl)-2-[4-(morpholine-4-carbonyl)anilino]-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 137285074
5-methyl-N-[2-(methylamino)ethyl]-N-[2-[(Z)-2-(methylideneamino)-1-pyridin-3-ylethenoxy]ethyl]-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carboxamide
CID 145287152
Benzyl 3-(2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carbonyl)pyrazolo[1,5-a]pyridine-6-carboxylate
CID 156142341
ethyl 1-[9-[[4-[methyl(phenyl)carbamoyl]phenyl]methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate
CID 156762180
ethyl 1-[7-[[4-[methyl(phenyl)carbamoyl]phenyl]methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate
CID 156762199
ethyl 1-[9-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate
CID 156762333
ethyl 1-[7-[3-(1,3-dioxoisoindol-2-yl)propyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate
CID 156762437

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[(3S,5S)-1-benzoyl-5-methoxycarbonylpyrrolidin-3-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[5-[(3S,5S)-1-benzoyl-5-methoxycarbonylpyrrolidin-3-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate (CID 157022921) is ethyl 1-[5-[(3S,5S)-1-benzoyl-5-methoxycarbonylpyrrolidin-3-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[(3S,5S)-1-benzoyl-5-methoxycarbonylpyrrolidin-3-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[(3S,5S)-1-benzoyl-5-methoxycarbonylpyrrolidin-3-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc3ccn([C@H]4C[C@@H](C(=O)OC)N(C(=O)c5ccccc5)C4)c3c(=O)[nH]2)c1.
What is the InChIKey of ethyl 1-[5-[(3S,5S)-1-benzoyl-5-methoxycarbonylpyrrolidin-3-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate?
The InChIKey is VQJLUYJDFSIEET-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H24N6O6/c1-3-37-23(34)16-12-26-31(13-16)25-27-18-9-10-29(20(18)21(32)28-25)17-11-19(24(35)36-2)30(14-17)22(33)15-7-5-4-6-8-15/h4-10,12-13,17,19H,3,11,14H2,1-2H3,(H,27,28,32)/t17-,19-/m0/s1.
What are the key properties of ethyl 1-[5-[(3S,5S)-1-benzoyl-5-methoxycarbonylpyrrolidin-3-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate?
ethyl 1-[5-[(3S,5S)-1-benzoyl-5-methoxycarbonylpyrrolidin-3-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate has a molecular weight of 504.50 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[(3S,5S)-1-benzoyl-5-methoxycarbonylpyrrolidin-3-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 157022921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).