7-methyl-N-[1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide

C33H30N6O4 — CID 118032120

About 7-methyl-N-[1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide

7-methyl-N-[1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide (PubChem CID 118032120) has the molecular formula C33H30N6O4 and a molecular weight of 574.64 g/mol. Its IUPAC name is 7-methyl-N-[1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide.

Molecular Properties

• Compound Name: 7-methyl-N-[1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide
• PubChem CID: 118032120
• Molecular Formula: C33H30N6O4
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.23
• IUPAC Name: 7-methyl-N-[1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide
• SMILES: Cc1ncn2ccnc2c1C(=O)NC(C)c1cc2cccc(C#CCNC(=O)[C@H]3CCCO3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C33H30N6O4/c1-21(37-32(41)28-22(2)36-20-38-17-16-34-30(28)38)26-19-24-10-6-9-23(11-7-15-35-31(40)27-14-8-18-43-27)29(24)33(42)39(26)25-12-4-3-5-13-25/h3-6,9-10,12-13,16-17,19-21,27H,8,14-15,18H2,1-2H3,(H,35,40)(H,37,41)/t21?,27-/m1/s1
• InChIKey: IUDHOKBYOYIIKH-IAIRZMIISA-N
• XLogP: 3.48
• TPSA: 119.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-[1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide?

The IUPAC name of 7-methyl-N-[1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide (CID 118032120) is 7-methyl-N-[1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide.

What is the SMILES notation for 7-methyl-N-[1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide?

The canonical SMILES for 7-methyl-N-[1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide is Cc1ncn2ccnc2c1C(=O)NC(C)c1cc2cccc(C#CCNC(=O)[C@H]3CCCO3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 7-methyl-N-[1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide?

The InChIKey is IUDHOKBYOYIIKH-IAIRZMIISA-N. The full InChI is InChI=1S/C33H30N6O4/c1-21(37-32(41)28-22(2)36-20-38-17-16-34-30(28)38)26-19-24-10-6-9-23(11-7-15-35-31(40)27-14-8-18-43-27)29(24)33(42)39(26)25-12-4-3-5-13-25/h3-6,9-10,12-13,16-17,19-21,27H,8,14-15,18H2,1-2H3,(H,35,40)(H,37,41)/t21?,27-/m1/s1.

What are the key properties of 7-methyl-N-[1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide?

7-methyl-N-[1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide has a molecular weight of 574.64 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-N-[1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]imidazo[1,2-c]pyrimidine-8-carboxamide is sourced from PubChem (CID 118032120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).