5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[8-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]octanoylamino]ethyl]pyridine-2-carboxamide

C47H52Cl2N10O6 — CID 172579947

About 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[8-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]octanoylamino]ethyl]pyridine-2-carboxamide

5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[8-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]octanoylamino]ethyl]pyridine-2-carboxamide (PubChem CID 172579947) has the molecular formula C47H52Cl2N10O6 and a molecular weight of 923.90 g/mol. Its IUPAC name is 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[8-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]octanoylamino]ethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[8-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]octanoylamino]ethyl]pyridine-2-carboxamide
• PubChem CID: 172579947
• Molecular Formula: C47H52Cl2N10O6
• Molecular Weight: 923.90 g/mol
• Exact Mass: 922.34
• IUPAC Name: 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[8-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]octanoylamino]ethyl]pyridine-2-carboxamide
• SMILES: CCc1c(-c2ccc(C(=O)NCCNC(=O)CCCCCCCNC(=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/C47H52Cl2N10O6/c1-2-31-33(24-55-46(50)42(31)28-9-12-30(61)13-10-28)29-11-14-38(54-23-29)47(65)53-19-18-52-39(62)8-6-4-3-5-7-17-51-40(63)26-59-21-16-37(57-59)32-22-35(48)44(49)45-43(32)34-25-58(41(64)27-60)20-15-36(34)56-45/h9-14,16,21-24,56,60-61H,2-8,15,17-20,25-27H2,1H3,(H2,50,55)(H,51,63)(H,52,62)(H,53,65)
• InChIKey: OTHMMWMHRLKIKE-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 233.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	923.90
LogP ≤ 5	6.19
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-[8-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]octanoylamino]ethyl]pyridine-2-carboxamide?

The IUPAC name of 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[8-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]octanoylamino]ethyl]pyridine-2-carboxamide (CID 172579947) is 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[8-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]octanoylamino]ethyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[8-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]octanoylamino]ethyl]pyridine-2-carboxamide?

The canonical SMILES for 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[8-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]octanoylamino]ethyl]pyridine-2-carboxamide is CCc1c(-c2ccc(C(=O)NCCNC(=O)CCCCCCCNC(=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-[8-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]octanoylamino]ethyl]pyridine-2-carboxamide?

The InChIKey is OTHMMWMHRLKIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52Cl2N10O6/c1-2-31-33(24-55-46(50)42(31)28-9-12-30(61)13-10-28)29-11-14-38(54-23-29)47(65)53-19-18-52-39(62)8-6-4-3-5-7-17-51-40(63)26-59-21-16-37(57-59)32-22-35(48)44(49)45-43(32)34-25-58(41(64)27-60)20-15-36(34)56-45/h9-14,16,21-24,56,60-61H,2-8,15,17-20,25-27H2,1H3,(H2,50,55)(H,51,63)(H,52,62)(H,53,65).

What are the key properties of 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[8-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]octanoylamino]ethyl]pyridine-2-carboxamide?

5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[8-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]octanoylamino]ethyl]pyridine-2-carboxamide has a molecular weight of 923.90 g/mol, XLogP of 6.19, 19 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-[8-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]octanoylamino]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 172579947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).