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

C42H41N6O7+ — CID 163133170

About 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

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 (PubChem CID 163133170) has the molecular formula C42H41N6O7+ and a molecular weight of 741.83 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163133170
• Molecular Formula: C42H41N6O7+
• Molecular Weight: 741.83 g/mol
• Exact Mass: 741.30
• IUPAC Name: 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
• SMILES: Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)C1OC(=O)C2(OC2CCc2cc(N)nc(-c4cc(N)nc(C[NH+]5C=C6N=CC=C6C5)c4)c2)C2C=CC(C2)C31
• InChI: InChI=1S/C42H40N6O7/c1-20-10-29(49)36-30(52-20)16-31-37(38(36)50)35-22-5-6-25(13-22)42(40(51)53-39(35)41(2,3)54-31)32(55-42)7-4-21-11-27(47-33(43)12-21)24-14-26(46-34(44)15-24)18-48-17-23-8-9-45-28(23)19-48/h5-6,8-12,14-16,19,22,25,32,35,39,50H,4,7,13,17-18H2,1-3H3,(H2,43,47)(H2,44,46)/p+1
• InChIKey: GYFCTUWKVLLBET-UHFFFAOYSA-O
• XLogP: 3.82
• TPSA: 193.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.83
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)C1OC(=O)C2(OC2CCc2cc(N)nc(-c4cc(N)nc(C[NH+]5C=C6N=CC=C6C5)c4)c2)C2C=CC(C2)C31.

What is the InChIKey of 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?

The InChIKey is GYFCTUWKVLLBET-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H40N6O7/c1-20-10-29(49)36-30(52-20)16-31-37(38(36)50)35-22-5-6-25(13-22)42(40(51)53-39(35)41(2,3)54-31)32(55-42)7-4-21-11-27(47-33(43)12-21)24-14-26(46-34(44)15-24)18-48-17-23-8-9-45-28(23)19-48/h5-6,8-12,14-16,19,22,25,32,35,39,50H,4,7,13,17-18H2,1-3H3,(H2,43,47)(H2,44,46)/p+1.

What are the key properties of 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?

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 has a molecular weight of 741.83 g/mol, XLogP of 3.82, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 163133170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).