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

C54H64Cl2N12O7 — CID 172579982

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]-4-(methylamino)butanamide;2-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetaldehyde

N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]-4-(methylamino)butanamide;2-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetaldehyde (PubChem CID 172579982) has the molecular formula C54H64Cl2N12O7 and a molecular weight of 1064.09 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]-4-(methylamino)butanamide;2-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetaldehyde.

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]-4-(methylamino)butanamide;2-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetaldehyde
• PubChem CID: 172579982
• Molecular Formula: C54H64Cl2N12O7
• Molecular Weight: 1064.09 g/mol
• Exact Mass: 1062.44
• 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]-4-(methylamino)butanamide;2-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetaldehyde
• SMILES: CC(CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CNCC=O)cc4)n(C)nc3c2=O)CC1)c1ccccc1.CNCCCC(=O)NCCn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)n1
• InChI: InChI=1S/C31H36N6O4.C23H28Cl2N6O3/c1-22(24-6-4-3-5-7-24)18-26(39)36-15-12-31(41,13-16-36)20-37-21-33-27-28(30(37)40)34-35(2)29(27)25-10-8-23(9-11-25)19-32-14-17-38;1-26-6-2-3-19(33)27-7-10-31-9-5-18(29-31)14-11-16(24)22(25)23-21(14)15-12-30(20(34)13-32)8-4-17(15)28-23/h3-11,17,21-22,32,41H,12-16,18-20H2,1-2H3;5,9,11,26,28,32H,2-4,6-8,10,12-13H2,1H3,(H,27,33)
• InChIKey: MHARNHNICGWTKH-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 237.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.09
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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]-4-(methylamino)butanamide;2-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetaldehyde?

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]-4-(methylamino)butanamide;2-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetaldehyde (CID 172579982) 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]-4-(methylamino)butanamide;2-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetaldehyde.

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]-4-(methylamino)butanamide;2-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetaldehyde?

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]-4-(methylamino)butanamide;2-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetaldehyde is CC(CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CNCC=O)cc4)n(C)nc3c2=O)CC1)c1ccccc1.CNCCCC(=O)NCCn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)n1.

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]-4-(methylamino)butanamide;2-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetaldehyde?

The InChIKey is MHARNHNICGWTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O4.C23H28Cl2N6O3/c1-22(24-6-4-3-5-7-24)18-26(39)36-15-12-31(41,13-16-36)20-37-21-33-27-28(30(37)40)34-35(2)29(27)25-10-8-23(9-11-25)19-32-14-17-38;1-26-6-2-3-19(33)27-7-10-31-9-5-18(29-31)14-11-16(24)22(25)23-21(14)15-12-30(20(34)13-32)8-4-17(15)28-23/h3-11,17,21-22,32,41H,12-16,18-20H2,1-2H3;5,9,11,26,28,32H,2-4,6-8,10,12-13H2,1H3,(H,27,33).

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]-4-(methylamino)butanamide;2-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetaldehyde?

N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]-4-(methylamino)butanamide;2-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetaldehyde has a molecular weight of 1064.09 g/mol, XLogP of 4.96, 19 rotatable bonds, 6 hydrogen bond donors, and 15 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]-4-(methylamino)butanamide;2-[[4-[6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]acetaldehyde is sourced from PubChem (CID 172579982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).