5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[5-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]pentanoylamino]ethyl]pyridine-2-carboxamide

C44H46Cl2N10O6 — CID 172580071

About 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[5-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]pentanoylamino]ethyl]pyridine-2-carboxamide

5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[5-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]pentanoylamino]ethyl]pyridine-2-carboxamide (PubChem CID 172580071) has the molecular formula C44H46Cl2N10O6 and a molecular weight of 881.82 g/mol. Its IUPAC name is 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[5-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]pentanoylamino]ethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[5-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]pentanoylamino]ethyl]pyridine-2-carboxamide
• PubChem CID: 172580071
• Molecular Formula: C44H46Cl2N10O6
• Molecular Weight: 881.82 g/mol
• Exact Mass: 880.30
• IUPAC Name: 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[5-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]pentanoylamino]ethyl]pyridine-2-carboxamide
• SMILES: CCc1c(-c2ccc(C(=O)NCCNC(=O)CCCCNC(=O)Cn3ccc(-c4cc(Cl)c(Cl)c5[nH]c6c(c45)CN(C(=O)CO)CC6)n3)nc2)cnc(N)c1-c1ccc(O)cc1
• InChI: InChI=1S/C44H46Cl2N10O6/c1-2-28-30(21-52-43(47)39(28)25-6-9-27(58)10-7-25)26-8-11-35(51-20-26)44(62)50-16-15-49-36(59)5-3-4-14-48-37(60)23-56-18-13-34(54-56)29-19-32(45)41(46)42-40(29)31-22-55(38(61)24-57)17-12-33(31)53-42/h6-11,13,18-21,53,57-58H,2-5,12,14-17,22-24H2,1H3,(H2,47,52)(H,48,60)(H,49,59)(H,50,62)
• InChIKey: PYNFNVDMZCPHHN-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 233.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	881.82
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[5-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]pentanoylamino]ethyl]pyridine-2-carboxamide?

The IUPAC name of 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[5-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]pentanoylamino]ethyl]pyridine-2-carboxamide (CID 172580071) is 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[5-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]pentanoylamino]ethyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[5-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]pentanoylamino]ethyl]pyridine-2-carboxamide?

The canonical SMILES for 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[5-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]pentanoylamino]ethyl]pyridine-2-carboxamide is CCc1c(-c2ccc(C(=O)NCCNC(=O)CCCCNC(=O)Cn3ccc(-c4cc(Cl)c(Cl)c5[nH]c6c(c45)CN(C(=O)CO)CC6)n3)nc2)cnc(N)c1-c1ccc(O)cc1.

What is the InChIKey of 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[5-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]pentanoylamino]ethyl]pyridine-2-carboxamide?

The InChIKey is PYNFNVDMZCPHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46Cl2N10O6/c1-2-28-30(21-52-43(47)39(28)25-6-9-27(58)10-7-25)26-8-11-35(51-20-26)44(62)50-16-15-49-36(59)5-3-4-14-48-37(60)23-56-18-13-34(54-56)29-19-32(45)41(46)42-40(29)31-22-55(38(61)24-57)17-12-33(31)53-42/h6-11,13,18-21,53,57-58H,2-5,12,14-17,22-24H2,1H3,(H2,47,52)(H,48,60)(H,49,59)(H,50,62).

What are the key properties of 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[5-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]pentanoylamino]ethyl]pyridine-2-carboxamide?

5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[5-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]pentanoylamino]ethyl]pyridine-2-carboxamide has a molecular weight of 881.82 g/mol, XLogP of 5.02, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[5-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]pentanoylamino]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 172580071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).