tert-butyl N-[3-[[(1S)-1-[8-[(4-methoxyphenyl)methylamino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate

C37H37N7O5 — CID 118003868

About tert-butyl N-[3-[[(1S)-1-[8-[(4-methoxyphenyl)methylamino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate

tert-butyl N-[3-[[(1S)-1-[8-[(4-methoxyphenyl)methylamino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate (PubChem CID 118003868) has the molecular formula C37H37N7O5 and a molecular weight of 659.75 g/mol. Its IUPAC name is tert-butyl N-[3-[[(1S)-1-[8-[(4-methoxyphenyl)methylamino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(1S)-1-[8-[(4-methoxyphenyl)methylamino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate
• PubChem CID: 118003868
• Molecular Formula: C37H37N7O5
• Molecular Weight: 659.75 g/mol
• Exact Mass: 659.29
• IUPAC Name: tert-butyl N-[3-[[(1S)-1-[8-[(4-methoxyphenyl)methylamino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate
• SMILES: COc1ccc(CNc2cccc3cc([C@H](C)NC(=O)c4c(NC(=O)OC(C)(C)C)nn5cccnc45)n(-c4ccccc4)c(=O)c23)cc1
• InChI: InChI=1S/C37H37N7O5/c1-23(40-34(45)31-32(41-36(47)49-37(2,3)4)42-43-20-10-19-38-33(31)43)29-21-25-11-9-14-28(39-22-24-15-17-27(48-5)18-16-24)30(25)35(46)44(29)26-12-7-6-8-13-26/h6-21,23,39H,22H2,1-5H3,(H,40,45)(H,41,42,47)/t23-/m0/s1
• InChIKey: RXJJJPNNYXFXOI-QHCPKHFHSA-N
• XLogP: 6.49
• TPSA: 140.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.75
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(1S)-1-[8-[(4-methoxyphenyl)methylamino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[[(1S)-1-[8-[(4-methoxyphenyl)methylamino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate (CID 118003868) is tert-butyl N-[3-[[(1S)-1-[8-[(4-methoxyphenyl)methylamino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[(1S)-1-[8-[(4-methoxyphenyl)methylamino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[(1S)-1-[8-[(4-methoxyphenyl)methylamino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate is COc1ccc(CNc2cccc3cc([C@H](C)NC(=O)c4c(NC(=O)OC(C)(C)C)nn5cccnc45)n(-c4ccccc4)c(=O)c23)cc1.

What is the InChIKey of tert-butyl N-[3-[[(1S)-1-[8-[(4-methoxyphenyl)methylamino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate?

The InChIKey is RXJJJPNNYXFXOI-QHCPKHFHSA-N. The full InChI is InChI=1S/C37H37N7O5/c1-23(40-34(45)31-32(41-36(47)49-37(2,3)4)42-43-20-10-19-38-33(31)43)29-21-25-11-9-14-28(39-22-24-15-17-27(48-5)18-16-24)30(25)35(46)44(29)26-12-7-6-8-13-26/h6-21,23,39H,22H2,1-5H3,(H,40,45)(H,41,42,47)/t23-/m0/s1.

What are the key properties of tert-butyl N-[3-[[(1S)-1-[8-[(4-methoxyphenyl)methylamino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate?

tert-butyl N-[3-[[(1S)-1-[8-[(4-methoxyphenyl)methylamino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate has a molecular weight of 659.75 g/mol, XLogP of 6.49, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(1S)-1-[8-[(4-methoxyphenyl)methylamino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 118003868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).