tert-butyl N-[(1E,3E)-1,4-diamino-3-[5-cyano-2-cyclopropyl-6-(3-cyclopropyl-4-pent-1-en-2-ylpiperazin-1-yl)-3-pyridinyl]buta-1,3-dienyl]carbamate

C30H43N7O2 — CID 135292258

About tert-butyl N-[(1E,3E)-1,4-diamino-3-[5-cyano-2-cyclopropyl-6-(3-cyclopropyl-4-pent-1-en-2-ylpiperazin-1-yl)-3-pyridinyl]buta-1,3-dienyl]carbamate

tert-butyl N-[(1E,3E)-1,4-diamino-3-[5-cyano-2-cyclopropyl-6-(3-cyclopropyl-4-pent-1-en-2-ylpiperazin-1-yl)-3-pyridinyl]buta-1,3-dienyl]carbamate (PubChem CID 135292258) has the molecular formula C30H43N7O2 and a molecular weight of 533.72 g/mol. Its IUPAC name is tert-butyl N-[(1E,3E)-1,4-diamino-3-[5-cyano-2-cyclopropyl-6-(3-cyclopropyl-4-pent-1-en-2-ylpiperazin-1-yl)-3-pyridinyl]buta-1,3-dienyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1E,3E)-1,4-diamino-3-[5-cyano-2-cyclopropyl-6-(3-cyclopropyl-4-pent-1-en-2-ylpiperazin-1-yl)-3-pyridinyl]buta-1,3-dienyl]carbamate
• PubChem CID: 135292258
• Molecular Formula: C30H43N7O2
• Molecular Weight: 533.72 g/mol
• Exact Mass: 533.35
• IUPAC Name: tert-butyl N-[(1E,3E)-1,4-diamino-3-[5-cyano-2-cyclopropyl-6-(3-cyclopropyl-4-pent-1-en-2-ylpiperazin-1-yl)-3-pyridinyl]buta-1,3-dienyl]carbamate
• SMILES: C=C(CCC)N1CCN(c2nc(C3CC3)c(C(/C=C(\N)NC(=O)OC(C)(C)C)=C/N)cc2C#N)CC1C1CC1
• InChI: InChI=1S/C30H43N7O2/c1-6-7-19(2)37-13-12-36(18-25(37)20-8-9-20)28-23(17-32)14-24(27(35-28)21-10-11-21)22(16-31)15-26(33)34-29(38)39-30(3,4)5/h14-16,20-21,25H,2,6-13,18,31,33H2,1,3-5H3,(H,34,38)/b22-16+,26-15+
• InChIKey: MCOIJLSUDBMZRR-LIJFIRALSA-N
• XLogP: 4.67
• TPSA: 133.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.72
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1E,3E)-1,4-diamino-3-[5-cyano-2-cyclopropyl-6-(3-cyclopropyl-4-pent-1-en-2-ylpiperazin-1-yl)-3-pyridinyl]buta-1,3-dienyl]carbamate?

The IUPAC name of tert-butyl N-[(1E,3E)-1,4-diamino-3-[5-cyano-2-cyclopropyl-6-(3-cyclopropyl-4-pent-1-en-2-ylpiperazin-1-yl)-3-pyridinyl]buta-1,3-dienyl]carbamate (CID 135292258) is tert-butyl N-[(1E,3E)-1,4-diamino-3-[5-cyano-2-cyclopropyl-6-(3-cyclopropyl-4-pent-1-en-2-ylpiperazin-1-yl)-3-pyridinyl]buta-1,3-dienyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1E,3E)-1,4-diamino-3-[5-cyano-2-cyclopropyl-6-(3-cyclopropyl-4-pent-1-en-2-ylpiperazin-1-yl)-3-pyridinyl]buta-1,3-dienyl]carbamate?

The canonical SMILES for tert-butyl N-[(1E,3E)-1,4-diamino-3-[5-cyano-2-cyclopropyl-6-(3-cyclopropyl-4-pent-1-en-2-ylpiperazin-1-yl)-3-pyridinyl]buta-1,3-dienyl]carbamate is C=C(CCC)N1CCN(c2nc(C3CC3)c(C(/C=C(\N)NC(=O)OC(C)(C)C)=C/N)cc2C#N)CC1C1CC1.

What is the InChIKey of tert-butyl N-[(1E,3E)-1,4-diamino-3-[5-cyano-2-cyclopropyl-6-(3-cyclopropyl-4-pent-1-en-2-ylpiperazin-1-yl)-3-pyridinyl]buta-1,3-dienyl]carbamate?

The InChIKey is MCOIJLSUDBMZRR-LIJFIRALSA-N. The full InChI is InChI=1S/C30H43N7O2/c1-6-7-19(2)37-13-12-36(18-25(37)20-8-9-20)28-23(17-32)14-24(27(35-28)21-10-11-21)22(16-31)15-26(33)34-29(38)39-30(3,4)5/h14-16,20-21,25H,2,6-13,18,31,33H2,1,3-5H3,(H,34,38)/b22-16+,26-15+.

What are the key properties of tert-butyl N-[(1E,3E)-1,4-diamino-3-[5-cyano-2-cyclopropyl-6-(3-cyclopropyl-4-pent-1-en-2-ylpiperazin-1-yl)-3-pyridinyl]buta-1,3-dienyl]carbamate?

tert-butyl N-[(1E,3E)-1,4-diamino-3-[5-cyano-2-cyclopropyl-6-(3-cyclopropyl-4-pent-1-en-2-ylpiperazin-1-yl)-3-pyridinyl]buta-1,3-dienyl]carbamate has a molecular weight of 533.72 g/mol, XLogP of 4.67, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1E,3E)-1,4-diamino-3-[5-cyano-2-cyclopropyl-6-(3-cyclopropyl-4-pent-1-en-2-ylpiperazin-1-yl)-3-pyridinyl]buta-1,3-dienyl]carbamate is sourced from PubChem (CID 135292258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).