[3-[3-[[(1Z,3E)-2-methyl-1-[methyl(3-methylbut-2-en-2-yl)amino]hexa-1,3-dienyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate

C26H41N5O2 — CID 168894898

About [3-[3-[[(1Z,3E)-2-methyl-1-[methyl(3-methylbut-2-en-2-yl)amino]hexa-1,3-dienyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate

[3-[3-[[(1Z,3E)-2-methyl-1-[methyl(3-methylbut-2-en-2-yl)amino]hexa-1,3-dienyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (PubChem CID 168894898) has the molecular formula C26H41N5O2 and a molecular weight of 455.65 g/mol. Its IUPAC name is [3-[3-[[(1Z,3E)-2-methyl-1-[methyl(3-methylbut-2-en-2-yl)amino]hexa-1,3-dienyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.

Molecular Properties

• Compound Name: [3-[3-[[(1Z,3E)-2-methyl-1-[methyl(3-methylbut-2-en-2-yl)amino]hexa-1,3-dienyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
• PubChem CID: 168894898
• Molecular Formula: C26H41N5O2
• Molecular Weight: 455.65 g/mol
• Exact Mass: 455.33
• IUPAC Name: [3-[3-[[(1Z,3E)-2-methyl-1-[methyl(3-methylbut-2-en-2-yl)amino]hexa-1,3-dienyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
• SMILES: CC/C=C/C(C)=C(/Nc1cc(C2CCC(OC(=O)NC3(C)CC3)C2)[nH]n1)N(C)C(C)=C(C)C
• InChI: InChI=1S/C26H41N5O2/c1-8-9-10-18(4)24(31(7)19(5)17(2)3)27-23-16-22(29-30-23)20-11-12-21(15-20)33-25(32)28-26(6)13-14-26/h9-10,16,20-21H,8,11-15H2,1-7H3,(H,28,32)(H2,27,29,30)/b10-9+,24-18-
• InChIKey: MFHIIBOTPDRJDL-FAZRBRIPSA-N
• XLogP: 6.18
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.65
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[(1Z,3E)-2-methyl-1-[methyl(3-methylbut-2-en-2-yl)amino]hexa-1,3-dienyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?

The IUPAC name of [3-[3-[[(1Z,3E)-2-methyl-1-[methyl(3-methylbut-2-en-2-yl)amino]hexa-1,3-dienyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate (CID 168894898) is [3-[3-[[(1Z,3E)-2-methyl-1-[methyl(3-methylbut-2-en-2-yl)amino]hexa-1,3-dienyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate.

What is the SMILES notation for [3-[3-[[(1Z,3E)-2-methyl-1-[methyl(3-methylbut-2-en-2-yl)amino]hexa-1,3-dienyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?

The canonical SMILES for [3-[3-[[(1Z,3E)-2-methyl-1-[methyl(3-methylbut-2-en-2-yl)amino]hexa-1,3-dienyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is CC/C=C/C(C)=C(/Nc1cc(C2CCC(OC(=O)NC3(C)CC3)C2)[nH]n1)N(C)C(C)=C(C)C.

What is the InChIKey of [3-[3-[[(1Z,3E)-2-methyl-1-[methyl(3-methylbut-2-en-2-yl)amino]hexa-1,3-dienyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?

The InChIKey is MFHIIBOTPDRJDL-FAZRBRIPSA-N. The full InChI is InChI=1S/C26H41N5O2/c1-8-9-10-18(4)24(31(7)19(5)17(2)3)27-23-16-22(29-30-23)20-11-12-21(15-20)33-25(32)28-26(6)13-14-26/h9-10,16,20-21H,8,11-15H2,1-7H3,(H,28,32)(H2,27,29,30)/b10-9+,24-18-.

What are the key properties of [3-[3-[[(1Z,3E)-2-methyl-1-[methyl(3-methylbut-2-en-2-yl)amino]hexa-1,3-dienyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate?

[3-[3-[[(1Z,3E)-2-methyl-1-[methyl(3-methylbut-2-en-2-yl)amino]hexa-1,3-dienyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate has a molecular weight of 455.65 g/mol, XLogP of 6.18, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[[(1Z,3E)-2-methyl-1-[methyl(3-methylbut-2-en-2-yl)amino]hexa-1,3-dienyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 168894898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).