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

C59H72Cl2N12O7 — CID 172580204

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

9-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]-N-[3-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]nonanamide (PubChem CID 172580204) has the molecular formula C59H72Cl2N12O7 and a molecular weight of 1132.21 g/mol. Its IUPAC name is 9-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]-N-[3-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]nonanamide.

Molecular Properties

• Compound Name: 9-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]-N-[3-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]nonanamide
• PubChem CID: 172580204
• Molecular Formula: C59H72Cl2N12O7
• Molecular Weight: 1132.21 g/mol
• Exact Mass: 1130.50
• IUPAC Name: 9-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]-N-[3-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]nonanamide
• SMILES: C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CNCCCNC(=O)CCCCCCCCNC(=O)Cn5ccc(-c6cc(Cl)c(Cl)c7[nH]c8c(c67)CN(C(=O)CO)CC8)n5)cc4)n(C)nc3c2=O)CC1)c1ccccc1
• InChI: InChI=1S/C59H72Cl2N12O7/c1-39(41-13-8-7-9-14-41)31-50(77)70-29-22-59(80,23-30-70)37-72-38-65-55-56(58(72)79)68-69(2)57(55)42-18-16-40(17-19-42)33-62-24-12-26-63-48(75)15-10-5-3-4-6-11-25-64-49(76)35-73-28-21-47(67-73)43-32-45(60)53(61)54-52(43)44-34-71(51(78)36-74)27-20-46(44)66-54/h7-9,13-14,16-19,21,28,32,38-39,62,66,74,80H,3-6,10-12,15,20,22-27,29-31,33-37H2,1-2H3,(H,63,75)(H,64,76)/t39-/m1/s1
• InChIKey: ZIGUYBCLFPUCFH-LDLOPFEMSA-N
• XLogP: 7.02
• TPSA: 237.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1132.21
LogP ≤ 5	7.02
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 9-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]-N-[3-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]nonanamide?

The IUPAC name of 9-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]-N-[3-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]nonanamide (CID 172580204) is 9-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]-N-[3-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]nonanamide.

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

The canonical SMILES for 9-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]-N-[3-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]nonanamide is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CNCCCNC(=O)CCCCCCCCNC(=O)Cn5ccc(-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 9-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]-N-[3-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]nonanamide?

The InChIKey is ZIGUYBCLFPUCFH-LDLOPFEMSA-N. The full InChI is InChI=1S/C59H72Cl2N12O7/c1-39(41-13-8-7-9-14-41)31-50(77)70-29-22-59(80,23-30-70)37-72-38-65-55-56(58(72)79)68-69(2)57(55)42-18-16-40(17-19-42)33-62-24-12-26-63-48(75)15-10-5-3-4-6-11-25-64-49(76)35-73-28-21-47(67-73)43-32-45(60)53(61)54-52(43)44-34-71(51(78)36-74)27-20-46(44)66-54/h7-9,13-14,16-19,21,28,32,38-39,62,66,74,80H,3-6,10-12,15,20,22-27,29-31,33-37H2,1-2H3,(H,63,75)(H,64,76)/t39-/m1/s1.

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

9-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]-N-[3-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]nonanamide has a molecular weight of 1132.21 g/mol, XLogP of 7.02, 25 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]acetyl]amino]-N-[3-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]nonanamide is sourced from PubChem (CID 172580204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).