N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]-8-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]octanamide

C57H68Cl2N12O7 — CID 172580335

About N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]-8-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]octanamide

N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]-8-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]octanamide (PubChem CID 172580335) has the molecular formula C57H68Cl2N12O7 and a molecular weight of 1104.15 g/mol. Its IUPAC name is N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]-8-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]octanamide.

Molecular Properties

• Compound Name: N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]-8-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]octanamide
• PubChem CID: 172580335
• Molecular Formula: C57H68Cl2N12O7
• Molecular Weight: 1104.15 g/mol
• Exact Mass: 1102.47
• IUPAC Name: N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]-8-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]octanamide
• SMILES: C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CNCC(=O)NCCCCCCCC(=O)NCCn5ccc(-c6cc(Cl)c(Cl)c7[nH]c8c(c67)CN(C(=O)CO)CC8)n5)cc4)n(C)nc3c2=O)CC1)c1ccccc1
• InChI: InChI=1S/C57H68Cl2N12O7/c1-37(39-11-7-6-8-12-39)29-48(75)68-26-20-57(78,21-27-68)35-70-36-63-53-54(56(70)77)66-67(2)55(53)40-16-14-38(15-17-40)31-60-32-47(74)61-22-10-5-3-4-9-13-46(73)62-23-28-71-25-19-45(65-71)41-30-43(58)51(59)52-50(41)42-33-69(49(76)34-72)24-18-44(42)64-52/h6-8,11-12,14-17,19,25,30,36-37,60,64,72,78H,3-5,9-10,13,18,20-24,26-29,31-35H2,1-2H3,(H,61,74)(H,62,73)/t37-/m1/s1
• InChIKey: UKCCNAHPTKSDMK-DIPNUNPCSA-N
• XLogP: 6.24
• TPSA: 237.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1104.15
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]-8-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]octanamide?

The IUPAC name of N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]-8-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]octanamide (CID 172580335) is N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]-8-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]octanamide.

What is the SMILES notation for N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]-8-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]octanamide?

The canonical SMILES for N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]-8-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]octanamide is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CNCC(=O)NCCCCCCCC(=O)NCCn5ccc(-c6cc(Cl)c(Cl)c7[nH]c8c(c67)CN(C(=O)CO)CC8)n5)cc4)n(C)nc3c2=O)CC1)c1ccccc1.

What is the InChIKey of N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]-8-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]octanamide?

The InChIKey is UKCCNAHPTKSDMK-DIPNUNPCSA-N. The full InChI is InChI=1S/C57H68Cl2N12O7/c1-37(39-11-7-6-8-12-39)29-48(75)68-26-20-57(78,21-27-68)35-70-36-63-53-54(56(70)77)66-67(2)55(53)40-16-14-38(15-17-40)31-60-32-47(74)61-22-10-5-3-4-9-13-46(73)62-23-28-71-25-19-45(65-71)41-30-43(58)51(59)52-50(41)42-33-69(49(76)34-72)24-18-44(42)64-52/h6-8,11-12,14-17,19,25,30,36-37,60,64,72,78H,3-5,9-10,13,18,20-24,26-29,31-35H2,1-2H3,(H,61,74)(H,62,73)/t37-/m1/s1.

What are the key properties of N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]-8-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]octanamide?

N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]-8-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]octanamide has a molecular weight of 1104.15 g/mol, XLogP of 6.24, 23 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]-8-[[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetyl]amino]octanamide is sourced from PubChem (CID 172580335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).