tert-butyl 4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidine-1-carboxylate

C31H43N7O3 — CID 134163908

About tert-butyl 4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidine-1-carboxylate (PubChem CID 134163908) has the molecular formula C31H43N7O3 and a molecular weight of 561.73 g/mol. Its IUPAC name is tert-butyl 4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidine-1-carboxylate
• PubChem CID: 134163908
• Molecular Formula: C31H43N7O3
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.34
• IUPAC Name: tert-butyl 4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidine-1-carboxylate
• SMILES: CN1CCN(Cc2ccc3c(c2)c(=O)n(C2CCN(C(=O)OC(C)(C)C)CC2)c2nc(NCC4CC4)ncc32)CC1
• InChI: InChI=1S/C31H43N7O3/c1-31(2,3)41-30(40)37-11-9-23(10-12-37)38-27-26(19-33-29(34-27)32-18-21-5-6-21)24-8-7-22(17-25(24)28(38)39)20-36-15-13-35(4)14-16-36/h7-8,17,19,21,23H,5-6,9-16,18,20H2,1-4H3,(H,32,33,34)
• InChIKey: ORLMIPGQCISCQW-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 95.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidine-1-carboxylate (CID 134163908) is tert-butyl 4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidine-1-carboxylate is CN1CCN(Cc2ccc3c(c2)c(=O)n(C2CCN(C(=O)OC(C)(C)C)CC2)c2nc(NCC4CC4)ncc32)CC1.

What is the InChIKey of tert-butyl 4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidine-1-carboxylate?

The InChIKey is ORLMIPGQCISCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N7O3/c1-31(2,3)41-30(40)37-11-9-23(10-12-37)38-27-26(19-33-29(34-27)32-18-21-5-6-21)24-8-7-22(17-25(24)28(38)39)20-36-15-13-35(4)14-16-36/h7-8,17,19,21,23H,5-6,9-16,18,20H2,1-4H3,(H,32,33,34).

What are the key properties of tert-butyl 4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidine-1-carboxylate has a molecular weight of 561.73 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 134163908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).