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

C29H28ClN9O3S — CID 137251354

About N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-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]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide (PubChem CID 137251354) has the molecular formula C29H28ClN9O3S and a molecular weight of 618.12 g/mol. Its IUPAC name is N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-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]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide
• PubChem CID: 137251354
• Molecular Formula: C29H28ClN9O3S
• Molecular Weight: 618.12 g/mol
• Exact Mass: 617.17
• IUPAC Name: N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide
• SMILES: CC1(CN)CCN(c2nnc(Sc3cccc(NC(=O)c4c(O)nc5c6ccccc6ccn5c4=O)c3Cl)c(N)n2)CC1
• InChI: InChI=1S/C29H28ClN9O3S/c1-29(15-31)10-13-38(14-11-29)28-34-22(32)26(36-37-28)43-19-8-4-7-18(21(19)30)33-24(40)20-25(41)35-23-17-6-3-2-5-16(17)9-12-39(23)27(20)42/h2-9,12,41H,10-11,13-15,31H2,1H3,(H,33,40)(H2,32,34,37)
• InChIKey: WLVCSIUWUNYDNB-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 177.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.12
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	4
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]-1,2,4-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]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide (CID 137251354) is N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-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]-1,2,4-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]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide is CC1(CN)CCN(c2nnc(Sc3cccc(NC(=O)c4c(O)nc5c6ccccc6ccn5c4=O)c3Cl)c(N)n2)CC1.

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

The InChIKey is WLVCSIUWUNYDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN9O3S/c1-29(15-31)10-13-38(14-11-29)28-34-22(32)26(36-37-28)43-19-8-4-7-18(21(19)30)33-24(40)20-25(41)35-23-17-6-3-2-5-16(17)9-12-39(23)27(20)42/h2-9,12,41H,10-11,13-15,31H2,1H3,(H,33,40)(H2,32,34,37).

What are the key properties of N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-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]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide has a molecular weight of 618.12 g/mol, XLogP of 3.94, 6 rotatable bonds, 4 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]-1,2,4-triazin-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide is sourced from PubChem (CID 137251354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).