tert-butyl N-[1-[[5-(2-imino-4-oxopentan-3-yl)-6-(2-isoquinolin-6-ylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C30H33N5O4 — CID 123162502

About tert-butyl N-[1-[[5-(2-imino-4-oxopentan-3-yl)-6-(2-isoquinolin-6-ylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[[5-(2-imino-4-oxopentan-3-yl)-6-(2-isoquinolin-6-ylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 123162502) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is tert-butyl N-[1-[[5-(2-imino-4-oxopentan-3-yl)-6-(2-isoquinolin-6-ylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[5-(2-imino-4-oxopentan-3-yl)-6-(2-isoquinolin-6-ylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 123162502
• Molecular Formula: C30H33N5O4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.25
• IUPAC Name: tert-butyl N-[1-[[5-(2-imino-4-oxopentan-3-yl)-6-(2-isoquinolin-6-ylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: [H]/N=C(\C)C(C(C)=O)c1ccc(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)nc1C#Cc1ccc2cnccc2c1
• InChI: InChI=1S/C30H33N5O4/c1-18(31)27(20(3)36)24-11-13-26(34-28(37)19(2)35(7)29(38)39-30(4,5)6)33-25(24)12-9-21-8-10-23-17-32-15-14-22(23)16-21/h8,10-11,13-17,19,27,31H,1-7H3,(H,33,34,37)/b31-18+
• InChIKey: KHAYHFBGMBWTLI-FDAWAROLSA-N
• XLogP: 4.94
• TPSA: 125.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[5-(2-imino-4-oxopentan-3-yl)-6-(2-isoquinolin-6-ylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[1-[[5-(2-imino-4-oxopentan-3-yl)-6-(2-isoquinolin-6-ylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 123162502) is tert-butyl N-[1-[[5-(2-imino-4-oxopentan-3-yl)-6-(2-isoquinolin-6-ylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[[5-(2-imino-4-oxopentan-3-yl)-6-(2-isoquinolin-6-ylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[1-[[5-(2-imino-4-oxopentan-3-yl)-6-(2-isoquinolin-6-ylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is [H]/N=C(\C)C(C(C)=O)c1ccc(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)nc1C#Cc1ccc2cnccc2c1.

What is the InChIKey of tert-butyl N-[1-[[5-(2-imino-4-oxopentan-3-yl)-6-(2-isoquinolin-6-ylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is KHAYHFBGMBWTLI-FDAWAROLSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-18(31)27(20(3)36)24-11-13-26(34-28(37)19(2)35(7)29(38)39-30(4,5)6)33-25(24)12-9-21-8-10-23-17-32-15-14-22(23)16-21/h8,10-11,13-17,19,27,31H,1-7H3,(H,33,34,37)/b31-18+.

What are the key properties of tert-butyl N-[1-[[5-(2-imino-4-oxopentan-3-yl)-6-(2-isoquinolin-6-ylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[1-[[5-(2-imino-4-oxopentan-3-yl)-6-(2-isoquinolin-6-ylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 527.63 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[5-(2-imino-4-oxopentan-3-yl)-6-(2-isoquinolin-6-ylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 123162502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).