methyl N-[4-methyl-5-[6-[[2-[2-(3-methylbut-2-enoylamino)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]carbamate

C31H39N9O5 — CID 175619476

About methyl N-[4-methyl-5-[6-[[2-[2-(3-methylbut-2-enoylamino)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]carbamate

methyl N-[4-methyl-5-[6-[[2-[2-(3-methylbut-2-enoylamino)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]carbamate (PubChem CID 175619476) has the molecular formula C31H39N9O5 and a molecular weight of 617.71 g/mol. Its IUPAC name is methyl N-[4-methyl-5-[6-[[2-[2-(3-methylbut-2-enoylamino)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-methyl-5-[6-[[2-[2-(3-methylbut-2-enoylamino)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]carbamate
• PubChem CID: 175619476
• Molecular Formula: C31H39N9O5
• Molecular Weight: 617.71 g/mol
• Exact Mass: 617.31
• IUPAC Name: methyl N-[4-methyl-5-[6-[[2-[2-(3-methylbut-2-enoylamino)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]carbamate
• SMILES: COC(=O)Nc1cc(C)c(-c2nc(N3CCOCC3)c3cc(CN4CC5(C4)CN(C(=O)CNC(=O)C=C(C)C)C5)cn3n2)cn1
• InChI: InChI=1S/C31H39N9O5/c1-20(2)9-26(41)33-13-27(42)39-18-31(19-39)16-37(17-31)14-22-11-24-29(38-5-7-45-8-6-38)35-28(36-40(24)15-22)23-12-32-25(10-21(23)3)34-30(43)44-4/h9-12,15H,5-8,13-14,16-19H2,1-4H3,(H,33,41)(H,32,34,43)
• InChIKey: JRVNOUNFXZGTHR-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 146.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.71
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-methyl-5-[6-[[2-[2-(3-methylbut-2-enoylamino)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]carbamate?

The IUPAC name of methyl N-[4-methyl-5-[6-[[2-[2-(3-methylbut-2-enoylamino)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]carbamate (CID 175619476) is methyl N-[4-methyl-5-[6-[[2-[2-(3-methylbut-2-enoylamino)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]carbamate.

What is the SMILES notation for methyl N-[4-methyl-5-[6-[[2-[2-(3-methylbut-2-enoylamino)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]carbamate?

The canonical SMILES for methyl N-[4-methyl-5-[6-[[2-[2-(3-methylbut-2-enoylamino)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(C)c(-c2nc(N3CCOCC3)c3cc(CN4CC5(C4)CN(C(=O)CNC(=O)C=C(C)C)C5)cn3n2)cn1.

What is the InChIKey of methyl N-[4-methyl-5-[6-[[2-[2-(3-methylbut-2-enoylamino)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]carbamate?

The InChIKey is JRVNOUNFXZGTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N9O5/c1-20(2)9-26(41)33-13-27(42)39-18-31(19-39)16-37(17-31)14-22-11-24-29(38-5-7-45-8-6-38)35-28(36-40(24)15-22)23-12-32-25(10-21(23)3)34-30(43)44-4/h9-12,15H,5-8,13-14,16-19H2,1-4H3,(H,33,41)(H,32,34,43).

What are the key properties of methyl N-[4-methyl-5-[6-[[2-[2-(3-methylbut-2-enoylamino)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]carbamate?

methyl N-[4-methyl-5-[6-[[2-[2-(3-methylbut-2-enoylamino)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]carbamate has a molecular weight of 617.71 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-methyl-5-[6-[[2-[2-(3-methylbut-2-enoylamino)acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 175619476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).