tert-butyl 7-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate

C38H50N8O4S — CID 162494797

About tert-butyl 7-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate

tert-butyl 7-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate (PubChem CID 162494797) has the molecular formula C38H50N8O4S and a molecular weight of 714.94 g/mol. Its IUPAC name is tert-butyl 7-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
• PubChem CID: 162494797
• Molecular Formula: C38H50N8O4S
• Molecular Weight: 714.94 g/mol
• Exact Mass: 714.37
• IUPAC Name: tert-butyl 7-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
• SMILES: C[C@H](Oc1cc(N2CCN(C(=O)OC(C)(C)C)C3(CC3)C2)nc(C(=O)C#C[C@@]2(C)CCCc3sc(/N=C/N(C)C)c(C#N)c32)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C38H50N8O4S/c1-25(27-11-10-18-44(27)8)49-31-21-30(45-19-20-46(38(23-45)16-17-38)35(48)50-36(2,3)4)41-33(42-31)28(47)13-15-37(5)14-9-12-29-32(37)26(22-39)34(51-29)40-24-43(6)7/h21,24-25,27H,9-12,14,16-20,23H2,1-8H3/b40-24+/t25-,27-,37+/m0/s1
• InChIKey: NOCGLRJUUNIULT-QTOQJKLASA-N
• XLogP: 5.56
• TPSA: 127.49 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.94
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?

The IUPAC name of tert-butyl 7-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate (CID 162494797) is tert-butyl 7-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate.

What is the SMILES notation for tert-butyl 7-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?

The canonical SMILES for tert-butyl 7-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate is C[C@H](Oc1cc(N2CCN(C(=O)OC(C)(C)C)C3(CC3)C2)nc(C(=O)C#C[C@@]2(C)CCCc3sc(/N=C/N(C)C)c(C#N)c32)n1)[C@@H]1CCCN1C.

What is the InChIKey of tert-butyl 7-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?

The InChIKey is NOCGLRJUUNIULT-QTOQJKLASA-N. The full InChI is InChI=1S/C38H50N8O4S/c1-25(27-11-10-18-44(27)8)49-31-21-30(45-19-20-46(38(23-45)16-17-38)35(48)50-36(2,3)4)41-33(42-31)28(47)13-15-37(5)14-9-12-29-32(37)26(22-39)34(51-29)40-24-43(6)7/h21,24-25,27H,9-12,14,16-20,23H2,1-8H3/b40-24+/t25-,27-,37+/m0/s1.

What are the key properties of tert-butyl 7-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?

tert-butyl 7-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate has a molecular weight of 714.94 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate is sourced from PubChem (CID 162494797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).