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

C45H48Cl2N10O6 — CID 172580160

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

5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[6-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]hexanoylamino]ethyl]pyridine-2-carboxamide (PubChem CID 172580160) has the molecular formula C45H48Cl2N10O6 and a molecular weight of 895.85 g/mol. Its IUPAC name is 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[6-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]hexanoylamino]ethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[6-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]hexanoylamino]ethyl]pyridine-2-carboxamide
• PubChem CID: 172580160
• Molecular Formula: C45H48Cl2N10O6
• Molecular Weight: 895.85 g/mol
• Exact Mass: 894.31
• IUPAC Name: 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[6-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]hexanoylamino]ethyl]pyridine-2-carboxamide
• SMILES: CCc1c(-c2ccc(C(=O)NCCNC(=O)CCCCCNC(=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/C45H48Cl2N10O6/c1-2-29-31(22-53-44(48)40(29)26-7-10-28(59)11-8-26)27-9-12-36(52-21-27)45(63)51-17-16-50-37(60)6-4-3-5-15-49-38(61)24-57-19-14-35(55-57)30-20-33(46)42(47)43-41(30)32-23-56(39(62)25-58)18-13-34(32)54-43/h7-12,14,19-22,54,58-59H,2-6,13,15-18,23-25H2,1H3,(H2,48,53)(H,49,61)(H,50,60)(H,51,63)
• InChIKey: VBSJTSXTUQCTSR-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 233.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	895.85
LogP ≤ 5	5.41
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-[6-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]hexanoylamino]ethyl]pyridine-2-carboxamide?

The IUPAC name of 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[6-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]hexanoylamino]ethyl]pyridine-2-carboxamide (CID 172580160) is 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[6-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]hexanoylamino]ethyl]pyridine-2-carboxamide.

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

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

The InChIKey is VBSJTSXTUQCTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48Cl2N10O6/c1-2-29-31(22-53-44(48)40(29)26-7-10-28(59)11-8-26)27-9-12-36(52-21-27)45(63)51-17-16-50-37(60)6-4-3-5-15-49-38(61)24-57-19-14-35(55-57)30-20-33(46)42(47)43-41(30)32-23-56(39(62)25-58)18-13-34(32)54-43/h7-12,14,19-22,54,58-59H,2-6,13,15-18,23-25H2,1H3,(H2,48,53)(H,49,61)(H,50,60)(H,51,63).

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

5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[2-[6-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]hexanoylamino]ethyl]pyridine-2-carboxamide has a molecular weight of 895.85 g/mol, XLogP of 5.41, 17 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-[6-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]hexanoylamino]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 172580160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).