benzyl 3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylate

C37H45N5O7S — CID 68666059

About benzyl 3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylate

benzyl 3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylate (PubChem CID 68666059) has the molecular formula C37H45N5O7S and a molecular weight of 703.86 g/mol. Its IUPAC name is benzyl 3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylate
• PubChem CID: 68666059
• Molecular Formula: C37H45N5O7S
• Molecular Weight: 703.86 g/mol
• Exact Mass: 703.30
• IUPAC Name: benzyl 3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1sc(-c2ccccn2)cc1C(=O)N1CCC(N2CCN(C(=O)OCc3ccccc3)C3(C2)CC(C)(C)OC3=O)CC1
• InChI: InChI=1S/C37H45N5O7S/c1-35(2,3)49-33(45)39-30-27(21-29(50-30)28-13-9-10-16-38-28)31(43)40-17-14-26(15-18-40)41-19-20-42(34(46)47-22-25-11-7-6-8-12-25)37(24-41)23-36(4,5)48-32(37)44/h6-13,16,21,26H,14-15,17-20,22-24H2,1-5H3,(H,39,45)
• InChIKey: OFDMSKNIGGXDTJ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 130.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.86
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylate?

The IUPAC name of benzyl 3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylate (CID 68666059) is benzyl 3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylate.

What is the SMILES notation for benzyl 3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylate?

The canonical SMILES for benzyl 3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylate is CC(C)(C)OC(=O)Nc1sc(-c2ccccn2)cc1C(=O)N1CCC(N2CCN(C(=O)OCc3ccccc3)C3(C2)CC(C)(C)OC3=O)CC1.

What is the InChIKey of benzyl 3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylate?

The InChIKey is OFDMSKNIGGXDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O7S/c1-35(2,3)49-33(45)39-30-27(21-29(50-30)28-13-9-10-16-38-28)31(43)40-17-14-26(15-18-40)41-19-20-42(34(46)47-22-25-11-7-6-8-12-25)37(24-41)23-36(4,5)48-32(37)44/h6-13,16,21,26H,14-15,17-20,22-24H2,1-5H3,(H,39,45).

What are the key properties of benzyl 3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylate?

benzyl 3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylate has a molecular weight of 703.86 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3,3-dimethyl-9-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylthiophene-3-carbonyl]piperidin-4-yl]-1-oxo-2-oxa-6,9-diazaspiro[4.5]decane-6-carboxylate is sourced from PubChem (CID 68666059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).