3'-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione

C48H57N7O7 — CID 163124865

IUPAC3'-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
SMILESCCCCCNc1cc(-c2cc(CCC3OC34CCC(CNC)CC3c5c(cc6oc(C)cc(=O)c6c5O)OC(C)(C)C3OC4=O)cc(N)n2)cc(CN2C=C3N=CC=C3C2)n1
InChIInChI=1S/C48H57N7O7/c1-6-7-8-14-52-41-21-31(20-32(53-41)25-55-24-30-12-15-51-35(30)26-55)34-18-28(19-40(49)54-34)9-10-39-48(62-39)13-11-29(23-50-5)17-33-42-38(61-47(3,4)45(33)60-46(48)58)22-37-43(44(42)57)36(56)16-27(2)59-37/h12,15-16,18-22,26,29,33,39,45,50,57H,6-11,13-14,17,23-25H2,1-5H3,(H2,49,54)(H,52,53)
InChIKeyCXEOJIOVQSIDIG-UHFFFAOYSA-N
MW844.03 g/mol
LogP7.07
Rot. Bonds13

About 3'-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione

3'-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione (PubChem CID 163124865) has the molecular formula C48H57N7O7 and a molecular weight of 844.03 g/mol. Its IUPAC name is 3'-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione.

Molecular Properties

Compound Name3'-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
PubChem CID163124865
Molecular FormulaC48H57N7O7
Molecular Weight844.03 g/mol
Exact Mass843.43
IUPAC Name3'-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
SMILESCCCCCNc1cc(-c2cc(CCC3OC34CCC(CNC)CC3c5c(cc6oc(C)cc(=O)c6c5O)OC(C)(C)C3OC4=O)cc(N)n2)cc(CN2C=C3N=CC=C3C2)n1
InChIInChI=1S/C48H57N7O7/c1-6-7-8-14-52-41-21-31(20-32(53-41)25-55-24-30-12-15-51-35(30)26-55)34-18-28(19-40(49)54-34)9-10-39-48(62-39)13-11-29(23-50-5)17-33-42-38(61-47(3,4)45(33)60-46(48)58)22-37-43(44(42)57)36(56)16-27(2)59-37/h12,15-16,18-22,26,29,33,39,45,50,57H,6-11,13-14,17,23-25H2,1-5H3,(H2,49,54)(H,52,53)
InChIKeyCXEOJIOVQSIDIG-UHFFFAOYSA-N
XLogP7.07
TPSA189.96 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.03
LogP ≤ 57.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3'-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione 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'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
CID 163129348
(2S,3'R,5R,7S,10R)-3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-5,21-dihydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
CID 163125262
(2R,3'R,4R,7R,10R)-3'-[2-[4,12-diamino-14-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
CID 163156496
(2S,3'R,7S,10R)-3'-[2-[2-amino-6-[2-(pentylamino)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
CID 162795672
[(3R)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (2S,3R)-3-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-2-methyloxirane-2-carboxylate
CID 163118092
(2S,3'R,6S,9R)-3'-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione
CID 163136351
(2S,3R,3'R,6R,9R)-3'-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-3,20-dihydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione
CID 163155218
(2R,3'R,4R,7R,10R)-3'-[2-[4,12-diamino-14-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
CID 163156495
(2S,3'R,6S,9R)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione
CID 162806246
3'-[2-[2-amino-6-[2-amino-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-4-hydroxy-8,14,14-trimethylspiro[9,13,16-trioxapentacyclo[17.2.1.02,15.03,12.05,10]docosa-3(12),4,7,10,20-pentaene-18,2'-oxirane]-6,17-dione
CID 163133170
3'-[2-[2-amino-6-[2-amino-6-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-20-hydroxy-4-(hydroxymethyl)-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione
CID 163162314
(1S,3R,22S,34S,35S,38R,41R,43S)-8,15-diamino-32-hydroxy-22,28-dimethyl-43-(methylaminomethyl)-13-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-2,23,27,40-tetraoxa-18,19-dithia-9,14-diazanonacyclo[20.16.3.235,38.16,10.01,3.011,16.024,33.026,31.034,41]tetratetraconta-6(44),7,9,11(16),12,14,24(33),25,28,31,36-undecaene-30,39-dione
CID 163126170

Frequently Asked Questions

What is the IUPAC name of 3'-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione?
The IUPAC name of 3'-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione (CID 163124865) is 3'-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione.
What is the SMILES notation for 3'-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione?
The canonical SMILES for 3'-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione is CCCCCNc1cc(-c2cc(CCC3OC34CCC(CNC)CC3c5c(cc6oc(C)cc(=O)c6c5O)OC(C)(C)C3OC4=O)cc(N)n2)cc(CN2C=C3N=CC=C3C2)n1.
What is the InChIKey of 3'-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione?
The InChIKey is CXEOJIOVQSIDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57N7O7/c1-6-7-8-14-52-41-21-31(20-32(53-41)25-55-24-30-12-15-51-35(30)26-55)34-18-28(19-40(49)54-34)9-10-39-48(62-39)13-11-29(23-50-5)17-33-42-38(61-47(3,4)45(33)60-46(48)58)22-37-43(44(42)57)36(56)16-27(2)59-37/h12,15-16,18-22,26,29,33,39,45,50,57H,6-11,13-14,17,23-25H2,1-5H3,(H2,49,54)(H,52,53).
What are the key properties of 3'-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione?
3'-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione has a molecular weight of 844.03 g/mol, XLogP of 7.07, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[2-[2-amino-6-[2-(pentylamino)-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione is sourced from PubChem (CID 163124865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).