N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide

C30H32ClN9O3S — CID 145418454

About N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide

N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide (PubChem CID 145418454) has the molecular formula C30H32ClN9O3S and a molecular weight of 634.17 g/mol. Its IUPAC name is N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide
• PubChem CID: 145418454
• Molecular Formula: C30H32ClN9O3S
• Molecular Weight: 634.17 g/mol
• Exact Mass: 633.20
• IUPAC Name: N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide
• SMILES: CN1NC(N2CCC(C)(CN)CC2)=NC(N)=C1Sc1cccc(NC(=O)c2c(O)nc3c4ccccc4ccn3c2=O)c1Cl
• InChI: InChI=1S/C30H32ClN9O3S/c1-30(16-32)11-14-39(15-12-30)29-35-23(33)28(38(2)37-29)44-20-9-5-8-19(22(20)31)34-25(41)21-26(42)36-24-18-7-4-3-6-17(18)10-13-40(24)27(21)43/h3-10,13,42H,11-12,14-16,32-33H2,1-2H3,(H,34,41)(H,35,37)
• InChIKey: YTGSIULMUHWWRP-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 166.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.17
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide?

The IUPAC name of N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide (CID 145418454) is N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide.

What is the SMILES notation for N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide?

The canonical SMILES for N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide is CN1NC(N2CCC(C)(CN)CC2)=NC(N)=C1Sc1cccc(NC(=O)c2c(O)nc3c4ccccc4ccn3c2=O)c1Cl.

What is the InChIKey of N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide?

The InChIKey is YTGSIULMUHWWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN9O3S/c1-30(16-32)11-14-39(15-12-30)29-35-23(33)28(38(2)37-29)44-20-9-5-8-19(22(20)31)34-25(41)21-26(42)36-24-18-7-4-3-6-17(18)10-13-40(24)27(21)43/h3-10,13,42H,11-12,14-16,32-33H2,1-2H3,(H,34,41)(H,35,37).

What are the key properties of N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide?

N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide has a molecular weight of 634.17 g/mol, XLogP of 3.50, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1-methyl-2H-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide is sourced from PubChem (CID 145418454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).