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

C29H31ClN9O3S+ — CID 145418498

About N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1,4-dihydro-1,2,4-triazin-1-ium-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]-1,4-dihydro-1,2,4-triazin-1-ium-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide (PubChem CID 145418498) has the molecular formula C29H31ClN9O3S+ and a molecular weight of 621.15 g/mol. Its IUPAC name is N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1,4-dihydro-1,2,4-triazin-1-ium-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]-1,4-dihydro-1,2,4-triazin-1-ium-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide
• PubChem CID: 145418498
• Molecular Formula: C29H31ClN9O3S+
• Molecular Weight: 621.15 g/mol
• Exact Mass: 620.20
• IUPAC Name: N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1,4-dihydro-1,2,4-triazin-1-ium-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide
• SMILES: CC1(CN)CCN(C2=N[NH2+]C(Sc3cccc(NC(=O)c4c(O)nc5c6ccccc6ccn5c4=O)c3Cl)=C(N)N2)CC1
• InChI: InChI=1S/C29H30ClN9O3S/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/h2-9,12,36,41H,10-11,13-15,31-32H2,1H3,(H,33,40)(H,34,37)/p+1
• InChIKey: OXHAAUHHABEUAY-UHFFFAOYSA-O
• XLogP: 2.13
• TPSA: 179.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	621.15
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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]-1,4-dihydro-1,2,4-triazin-1-ium-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]-1,4-dihydro-1,2,4-triazin-1-ium-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide (CID 145418498) is N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1,4-dihydro-1,2,4-triazin-1-ium-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]-1,4-dihydro-1,2,4-triazin-1-ium-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]-1,4-dihydro-1,2,4-triazin-1-ium-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide is CC1(CN)CCN(C2=N[NH2+]C(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]-1,4-dihydro-1,2,4-triazin-1-ium-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide?

The InChIKey is OXHAAUHHABEUAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H30ClN9O3S/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/h2-9,12,36,41H,10-11,13-15,31-32H2,1H3,(H,33,40)(H,34,37)/p+1.

What are the key properties of N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1,4-dihydro-1,2,4-triazin-1-ium-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]-1,4-dihydro-1,2,4-triazin-1-ium-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide has a molecular weight of 621.15 g/mol, XLogP of 2.13, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-amino-3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1,4-dihydro-1,2,4-triazin-1-ium-6-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrimido[2,1-a]isoquinoline-3-carboxamide is sourced from PubChem (CID 145418498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).