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

C47H52Cl2N10O8 — CID 172580299

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

5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[3-[2-[3-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide (PubChem CID 172580299) has the molecular formula C47H52Cl2N10O8 and a molecular weight of 955.90 g/mol. Its IUPAC name is 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[3-[2-[3-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[3-[2-[3-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide
• PubChem CID: 172580299
• Molecular Formula: C47H52Cl2N10O8
• Molecular Weight: 955.90 g/mol
• Exact Mass: 954.33
• IUPAC Name: 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[3-[2-[3-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide
• SMILES: CCc1c(-c2ccc(C(=O)NCCNC(=O)CCOCCOCCC(=O)NCCn3ccc(-c4cc(Cl)c(Cl)c5[nH]c6c(c45)CN(C(=O)CO)CC6)n3)nc2)cnc(N)c1-c1ccc(O)cc1
• InChI: InChI=1S/C47H52Cl2N10O8/c1-2-31-33(25-55-46(50)42(31)28-3-6-30(61)7-4-28)29-5-8-38(54-24-29)47(65)53-14-13-51-39(62)11-19-66-21-22-67-20-12-40(63)52-15-18-59-17-10-37(57-59)32-23-35(48)44(49)45-43(32)34-26-58(41(64)27-60)16-9-36(34)56-45/h3-8,10,17,23-25,56,60-61H,2,9,11-16,18-22,26-27H2,1H3,(H2,50,55)(H,51,62)(H,52,63)(H,53,65)
• InChIKey: JCUCAQXGRHTWEU-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 251.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.90
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-[3-[2-[3-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide?

The IUPAC name of 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[3-[2-[3-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide (CID 172580299) is 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[3-[2-[3-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide.

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

The canonical SMILES for 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[3-[2-[3-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide is CCc1c(-c2ccc(C(=O)NCCNC(=O)CCOCCOCCC(=O)NCCn3ccc(-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-[3-[2-[3-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide?

The InChIKey is JCUCAQXGRHTWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52Cl2N10O8/c1-2-31-33(25-55-46(50)42(31)28-3-6-30(61)7-4-28)29-5-8-38(54-24-29)47(65)53-14-13-51-39(62)11-19-66-21-22-67-20-12-40(63)52-15-18-59-17-10-37(57-59)32-23-35(48)44(49)45-43(32)34-26-58(41(64)27-60)16-9-36(34)56-45/h3-8,10,17,23-25,56,60-61H,2,9,11-16,18-22,26-27H2,1H3,(H2,50,55)(H,51,62)(H,52,63)(H,53,65).

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

5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[3-[2-[3-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide has a molecular weight of 955.90 g/mol, XLogP of 4.67, 21 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[3-[2-[3-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethylamino]-3-oxopropoxy]ethoxy]propanoylamino]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 172580299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).