methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline-7-carbonyl]amino]hexanoate

C33H38N6O5 — CID 69366902

About methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline-7-carbonyl]amino]hexanoate

methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline-7-carbonyl]amino]hexanoate (PubChem CID 69366902) has the molecular formula C33H38N6O5 and a molecular weight of 598.70 g/mol. Its IUPAC name is methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline-7-carbonyl]amino]hexanoate.

Molecular Properties

• Compound Name: methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline-7-carbonyl]amino]hexanoate
• PubChem CID: 69366902
• Molecular Formula: C33H38N6O5
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.29
• IUPAC Name: methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline-7-carbonyl]amino]hexanoate
• SMILES: COC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)c1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
• InChI: InChI=1S/C33H38N6O5/c1-33(2,3)44-32(42)36-17-8-6-11-25(31(41)43-4)37-30(40)21-13-14-22-23(15-18-35-26(22)20-21)28-27-12-9-19-39(27)38-29(28)24-10-5-7-16-34-24/h5,7,10,13-16,18,20,25H,6,8-9,11-12,17,19H2,1-4H3,(H,36,42)(H,37,40)
• InChIKey: ALZDZZUQQQXHQG-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 137.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline-7-carbonyl]amino]hexanoate?

The IUPAC name of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline-7-carbonyl]amino]hexanoate (CID 69366902) is methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline-7-carbonyl]amino]hexanoate.

What is the SMILES notation for methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline-7-carbonyl]amino]hexanoate?

The canonical SMILES for methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline-7-carbonyl]amino]hexanoate is COC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)c1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1.

What is the InChIKey of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline-7-carbonyl]amino]hexanoate?

The InChIKey is ALZDZZUQQQXHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O5/c1-33(2,3)44-32(42)36-17-8-6-11-25(31(41)43-4)37-30(40)21-13-14-22-23(15-18-35-26(22)20-21)28-27-12-9-19-39(27)38-29(28)24-10-5-7-16-34-24/h5,7,10,13-16,18,20,25H,6,8-9,11-12,17,19H2,1-4H3,(H,36,42)(H,37,40).

What are the key properties of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline-7-carbonyl]amino]hexanoate?

methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline-7-carbonyl]amino]hexanoate has a molecular weight of 598.70 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline-7-carbonyl]amino]hexanoate is sourced from PubChem (CID 69366902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).