(3aS,4S,6aR)-4-[5-oxo-5-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C27H34N4O3S — CID 74226862

About (3aS,4S,6aR)-4-[5-oxo-5-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

(3aS,4S,6aR)-4-[5-oxo-5-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 74226862) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-[5-oxo-5-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

• Compound Name: (3aS,4S,6aR)-4-[5-oxo-5-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
• PubChem CID: 74226862
• Molecular Formula: C27H34N4O3S
• Molecular Weight: 494.66 g/mol
• Exact Mass: 494.24
• IUPAC Name: (3aS,4S,6aR)-4-[5-oxo-5-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
• SMILES: O=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)N2CCC3(CCN(C(=O)C#Cc4ccccc4)CC3)C2)N1
• InChI: InChI=1S/C27H34N4O3S/c32-23(9-5-4-8-22-25-21(18-35-22)28-26(34)29-25)31-17-14-27(19-31)12-15-30(16-13-27)24(33)11-10-20-6-2-1-3-7-20/h1-3,6-7,21-22,25H,4-5,8-9,12-19H2,(H2,28,29,34)/t21-,22-,25-/m0/s1
• InChIKey: WJKYMOPBNKJMBI-HWBMXIPRSA-N
• XLogP: 2.61
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.66
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-4-[5-oxo-5-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?

The IUPAC name of (3aS,4S,6aR)-4-[5-oxo-5-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 74226862) is (3aS,4S,6aR)-4-[5-oxo-5-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

What is the SMILES notation for (3aS,4S,6aR)-4-[5-oxo-5-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?

The canonical SMILES for (3aS,4S,6aR)-4-[5-oxo-5-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is O=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)N2CCC3(CCN(C(=O)C#Cc4ccccc4)CC3)C2)N1.

What is the InChIKey of (3aS,4S,6aR)-4-[5-oxo-5-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?

The InChIKey is WJKYMOPBNKJMBI-HWBMXIPRSA-N. The full InChI is InChI=1S/C27H34N4O3S/c32-23(9-5-4-8-22-25-21(18-35-22)28-26(34)29-25)31-17-14-27(19-31)12-15-30(16-13-27)24(33)11-10-20-6-2-1-3-7-20/h1-3,6-7,21-22,25H,4-5,8-9,12-19H2,(H2,28,29,34)/t21-,22-,25-/m0/s1.

What are the key properties of (3aS,4S,6aR)-4-[5-oxo-5-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?

(3aS,4S,6aR)-4-[5-oxo-5-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 494.66 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,6aR)-4-[5-oxo-5-[8-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decan-2-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 74226862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).