N'-[(7S)-3'-cyano-3-[4-[[1-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide

C40H48N10O3S — CID 178088651

About N'-[(7S)-3'-cyano-3-[4-[[1-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide

N'-[(7S)-3'-cyano-3-[4-[[1-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide (PubChem CID 178088651) has the molecular formula C40H48N10O3S and a molecular weight of 748.96 g/mol. Its IUPAC name is N'-[(7S)-3'-cyano-3-[4-[[1-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[(7S)-3'-cyano-3-[4-[[1-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 178088651
• Molecular Formula: C40H48N10O3S
• Molecular Weight: 748.96 g/mol
• Exact Mass: 748.36
• IUPAC Name: N'-[(7S)-3'-cyano-3-[4-[[1-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide
• SMILES: CN(C)C=Nc1sc2c(c1C#N)[C@@]1(CCC2)CCCc2c(-c3nc(OCC4(CN5CCC6(CCNCC6)CC5)CC4)cc(Oc4cncnc4)n3)noc21
• InChI: InChI=1S/C40H48N10O3S/c1-49(2)26-45-37-29(20-41)33-30(54-37)6-4-8-40(33)7-3-5-28-34(48-53-35(28)40)36-46-31(19-32(47-36)52-27-21-43-25-44-22-27)51-24-39(9-10-39)23-50-17-13-38(14-18-50)11-15-42-16-12-38/h19,21-22,25-26,42H,3-18,23-24H2,1-2H3/t40-/m0/s1
• InChIKey: CPWNUQZSQLVHOW-FAIXQHPJSA-N
• XLogP: 6.45
• TPSA: 150.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.96
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[(7S)-3'-cyano-3-[4-[[1-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[(7S)-3'-cyano-3-[4-[[1-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide (CID 178088651) is N'-[(7S)-3'-cyano-3-[4-[[1-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[(7S)-3'-cyano-3-[4-[[1-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[(7S)-3'-cyano-3-[4-[[1-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide is CN(C)C=Nc1sc2c(c1C#N)[C@@]1(CCC2)CCCc2c(-c3nc(OCC4(CN5CCC6(CCNCC6)CC5)CC4)cc(Oc4cncnc4)n3)noc21.

What is the InChIKey of N'-[(7S)-3'-cyano-3-[4-[[1-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide?

The InChIKey is CPWNUQZSQLVHOW-FAIXQHPJSA-N. The full InChI is InChI=1S/C40H48N10O3S/c1-49(2)26-45-37-29(20-41)33-30(54-37)6-4-8-40(33)7-3-5-28-34(48-53-35(28)40)36-46-31(19-32(47-36)52-27-21-43-25-44-22-27)51-24-39(9-10-39)23-50-17-13-38(14-18-50)11-15-42-16-12-38/h19,21-22,25-26,42H,3-18,23-24H2,1-2H3/t40-/m0/s1.

What are the key properties of N'-[(7S)-3'-cyano-3-[4-[[1-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide?

N'-[(7S)-3'-cyano-3-[4-[[1-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide has a molecular weight of 748.96 g/mol, XLogP of 6.45, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(7S)-3'-cyano-3-[4-[[1-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)cyclopropyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 178088651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).