methyl 3-[5-[(methoxycarbonylamino)methyl]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate

C30H33N5O5 — CID 159148193

About methyl 3-[5-[(methoxycarbonylamino)methyl]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate

methyl 3-[5-[(methoxycarbonylamino)methyl]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate (PubChem CID 159148193) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is methyl 3-[5-[(methoxycarbonylamino)methyl]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[5-[(methoxycarbonylamino)methyl]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate
• PubChem CID: 159148193
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: methyl 3-[5-[(methoxycarbonylamino)methyl]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate
• SMILES: COC(=O)CC(c1cncc(CNC(=O)OC)c1)n1ncc2cc(OCCc3ccc4c(n3)CCCC4)ccc21
• InChI: InChI=1S/C30H33N5O5/c1-38-29(36)15-28(22-13-20(16-31-18-22)17-32-30(37)39-2)35-27-10-9-25(14-23(27)19-33-35)40-12-11-24-8-7-21-5-3-4-6-26(21)34-24/h7-10,13-14,16,18-19,28H,3-6,11-12,15,17H2,1-2H3,(H,32,37)
• InChIKey: BYJLPITVFGNELX-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 117.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(methoxycarbonylamino)methyl]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate?

The IUPAC name of methyl 3-[5-[(methoxycarbonylamino)methyl]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate (CID 159148193) is methyl 3-[5-[(methoxycarbonylamino)methyl]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate.

What is the SMILES notation for methyl 3-[5-[(methoxycarbonylamino)methyl]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate?

The canonical SMILES for methyl 3-[5-[(methoxycarbonylamino)methyl]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate is COC(=O)CC(c1cncc(CNC(=O)OC)c1)n1ncc2cc(OCCc3ccc4c(n3)CCCC4)ccc21.

What is the InChIKey of methyl 3-[5-[(methoxycarbonylamino)methyl]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate?

The InChIKey is BYJLPITVFGNELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-38-29(36)15-28(22-13-20(16-31-18-22)17-32-30(37)39-2)35-27-10-9-25(14-23(27)19-33-35)40-12-11-24-8-7-21-5-3-4-6-26(21)34-24/h7-10,13-14,16,18-19,28H,3-6,11-12,15,17H2,1-2H3,(H,32,37).

What are the key properties of methyl 3-[5-[(methoxycarbonylamino)methyl]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate?

methyl 3-[5-[(methoxycarbonylamino)methyl]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate has a molecular weight of 543.62 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[(methoxycarbonylamino)methyl]-3-pyridinyl]-3-[5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]indazol-1-yl]propanoate is sourced from PubChem (CID 159148193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).