2-[1-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate;5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde;2-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate

C84H113N15O22S3 — CID 172958045

IUPAC2-[1-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate;5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde;2-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate
SMILESCCCOc1ccc(S(=O)(=O)N2CCC(CCO)CC2)cc1-c1nc2c(CCC)c(C=O)n(CC)c2c(=O)[nH]1.CCCOc1ccc(S(=O)(=O)N2CCC(CCO[N+](=O)[O-])CC2)cc1-c1nc2c(CCC)c(/C=N/O)n(CC)c2c(=O)[nH]1.CCCOc1ccc(S(=O)(=O)N2CCC(CCO[N+](=O)[O-])CC2)cc1-c1nc2c(CCC)c(C=O)n(CC)c2c(=O)[nH]1
InChIInChI=1S/C28H38N6O8S.C28H37N5O8S.C28H38N4O6S/c1-4-7-21-23(18-29-36)33(6-3)26-25(21)30-27(31-28(26)35)22-17-20(8-9-24(22)41-15-5-2)43(39,40)32-13-10-19(11-14-32)12-16-42-34(37)38;1-4-7-21-23(18-34)32(6-3)26-25(21)29-27(30-28(26)35)22-17-20(8-9-24(22)40-15-5-2)42(38,39)31-13-10-19(11-14-31)12-16-41-33(36)37;1-4-7-21-23(18-34)32(6-3)26-25(21)29-27(30-28(26)35)22-17-20(8-9-24(22)38-16-5-2)39(36,37)31-13-10-19(11-14-31)12-15-33/h8-9,17-19,36H,4-7,10-16H2,1-3H3,(H,30,31,35);8-9,17-19H,4-7,10-16H2,1-3H3,(H,29,30,35);8-9,17-19,33H,4-7,10-16H2,1-3H3,(H,29,30,35)/b29-18+;;
InChIKeyDVGRQRVMMYKEOB-ROCHPHFTSA-N
MW1781.11 g/mol
LogP11.67
Rot. Bonds40

About 2-[1-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate;5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde;2-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate

2-[1-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate;5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde;2-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate (PubChem CID 172958045) has the molecular formula C84H113N15O22S3 and a molecular weight of 1781.11 g/mol. Its IUPAC name is 2-[1-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate;5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde;2-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[1-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate;5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde;2-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate
PubChem CID172958045
Molecular FormulaC84H113N15O22S3
Molecular Weight1781.11 g/mol
Exact Mass1779.73
IUPAC Name2-[1-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate;5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde;2-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate
SMILESCCCOc1ccc(S(=O)(=O)N2CCC(CCO)CC2)cc1-c1nc2c(CCC)c(C=O)n(CC)c2c(=O)[nH]1.CCCOc1ccc(S(=O)(=O)N2CCC(CCO[N+](=O)[O-])CC2)cc1-c1nc2c(CCC)c(/C=N/O)n(CC)c2c(=O)[nH]1.CCCOc1ccc(S(=O)(=O)N2CCC(CCO[N+](=O)[O-])CC2)cc1-c1nc2c(CCC)c(C=O)n(CC)c2c(=O)[nH]1
InChIInChI=1S/C28H38N6O8S.C28H37N5O8S.C28H38N4O6S/c1-4-7-21-23(18-29-36)33(6-3)26-25(21)30-27(31-28(26)35)22-17-20(8-9-24(22)41-15-5-2)43(39,40)32-13-10-19(11-14-32)12-16-42-34(37)38;1-4-7-21-23(18-34)32(6-3)26-25(21)29-27(30-28(26)35)22-17-20(8-9-24(22)40-15-5-2)42(38,39)31-13-10-19(11-14-31)12-16-41-33(36)37;1-4-7-21-23(18-34)32(6-3)26-25(21)29-27(30-28(26)35)22-17-20(8-9-24(22)38-16-5-2)39(36,37)31-13-10-19(11-14-31)12-15-33/h8-9,17-19,36H,4-7,10-16H2,1-3H3,(H,30,31,35);8-9,17-19H,4-7,10-16H2,1-3H3,(H,29,30,35);8-9,17-19,33H,4-7,10-16H2,1-3H3,(H,29,30,35)/b29-18+;;
InChIKeyDVGRQRVMMYKEOB-ROCHPHFTSA-N
XLogP11.67
TPSA483.57 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds40
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001781.11
LogP ≤ 511.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[1-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate;5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde;2-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]propoxy-methyl-oxoazanium
CID 172961067
2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate
CID 137315704
N-[2-[4-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]methanimine oxide
CID 172954086
6-acetyl-5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 146655119
2-[5-[4-(1,2-dihydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde
CID 146624436
2-[5-[4-[(1S)-1-(hydroxymethoxy)ethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde
CID 170944148
2-[5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde
CID 142477635
2-[2-ethoxy-5-[4-[2-[hydroxy(oxido)amino]oxyethyl]piperazin-1-yl]sulfonylphenyl]-6-[(E)-hydroxyiminomethyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 142477522
3-[1-[3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]propanoic acid
CID 135452935
2-[5-[4-(1,3-dioxolan-4-yl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 146624421
2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 146624467
2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 175704232

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate;5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde;2-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate?
The IUPAC name of 2-[1-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate;5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde;2-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate (CID 172958045) is 2-[1-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate;5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde;2-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate.
What is the SMILES notation for 2-[1-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate;5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde;2-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate?
The canonical SMILES for 2-[1-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate;5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde;2-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate is CCCOc1ccc(S(=O)(=O)N2CCC(CCO)CC2)cc1-c1nc2c(CCC)c(C=O)n(CC)c2c(=O)[nH]1.CCCOc1ccc(S(=O)(=O)N2CCC(CCO[N+](=O)[O-])CC2)cc1-c1nc2c(CCC)c(/C=N/O)n(CC)c2c(=O)[nH]1.CCCOc1ccc(S(=O)(=O)N2CCC(CCO[N+](=O)[O-])CC2)cc1-c1nc2c(CCC)c(C=O)n(CC)c2c(=O)[nH]1.
What is the InChIKey of 2-[1-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate;5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde;2-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate?
The InChIKey is DVGRQRVMMYKEOB-ROCHPHFTSA-N. The full InChI is InChI=1S/C28H38N6O8S.C28H37N5O8S.C28H38N4O6S/c1-4-7-21-23(18-29-36)33(6-3)26-25(21)30-27(31-28(26)35)22-17-20(8-9-24(22)41-15-5-2)43(39,40)32-13-10-19(11-14-32)12-16-42-34(37)38;1-4-7-21-23(18-34)32(6-3)26-25(21)29-27(30-28(26)35)22-17-20(8-9-24(22)40-15-5-2)42(38,39)31-13-10-19(11-14-31)12-16-41-33(36)37;1-4-7-21-23(18-34)32(6-3)26-25(21)29-27(30-28(26)35)22-17-20(8-9-24(22)38-16-5-2)39(36,37)31-13-10-19(11-14-31)12-15-33/h8-9,17-19,36H,4-7,10-16H2,1-3H3,(H,30,31,35);8-9,17-19H,4-7,10-16H2,1-3H3,(H,29,30,35);8-9,17-19,33H,4-7,10-16H2,1-3H3,(H,29,30,35)/b29-18+;;.
What are the key properties of 2-[1-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate;5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde;2-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate?
2-[1-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate;5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde;2-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate has a molecular weight of 1781.11 g/mol, XLogP of 11.67, 40 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate;5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde;2-[1-[3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl]-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethyl nitrate is sourced from PubChem (CID 172958045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).