(7S)-2'-amino-3-[4-(3-methylimidazol-3-ium-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C30H35N8O2S+ — CID 168850352

IUPAC(7S)-2'-amino-3-[4-(3-methylimidazol-3-ium-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESC[C@H](Oc1cc(-n2cc[n+](C)c2)nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
InChIInChI=1S/C30H35N8O2S/c1-18(21-8-6-12-37(21)3)39-24-15-23(38-14-13-36(2)17-38)33-29(34-24)26-19-7-4-10-30(27(19)35-40-26)11-5-9-22-25(30)20(16-31)28(32)41-22/h13-15,17-18,21H,4-12,32H2,1-3H3/q+1/t18-,21-,30-/m0/s1
InChIKeyXUPNPKYKCMENFS-XETNRHBRSA-N
MW571.73 g/mol
LogP4.08
Rot. Bonds5

About (7S)-2'-amino-3-[4-(3-methylimidazol-3-ium-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[4-(3-methylimidazol-3-ium-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 168850352) has the molecular formula C30H35N8O2S+ and a molecular weight of 571.73 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-(3-methylimidazol-3-ium-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

Compound Name(7S)-2'-amino-3-[4-(3-methylimidazol-3-ium-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
PubChem CID168850352
Molecular FormulaC30H35N8O2S+
Molecular Weight571.73 g/mol
Exact Mass571.26
IUPAC Name(7S)-2'-amino-3-[4-(3-methylimidazol-3-ium-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESC[C@H](Oc1cc(-n2cc[n+](C)c2)nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
InChIInChI=1S/C30H35N8O2S/c1-18(21-8-6-12-37(21)3)39-24-15-23(38-14-13-36(2)17-38)33-29(34-24)26-19-7-4-10-30(27(19)35-40-26)11-5-9-22-25(30)20(16-31)28(32)41-22/h13-15,17-18,21H,4-12,32H2,1-3H3/q+1/t18-,21-,30-/m0/s1
InChIKeyXUPNPKYKCMENFS-XETNRHBRSA-N
XLogP4.08
TPSA122.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.73
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-(3-methylimidazol-3-ium-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The IUPAC name of (7S)-2'-amino-3-[4-(3-methylimidazol-3-ium-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 168850352) is (7S)-2'-amino-3-[4-(3-methylimidazol-3-ium-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.
What is the SMILES notation for (7S)-2'-amino-3-[4-(3-methylimidazol-3-ium-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The canonical SMILES for (7S)-2'-amino-3-[4-(3-methylimidazol-3-ium-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@H](Oc1cc(-n2cc[n+](C)c2)nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C.
What is the InChIKey of (7S)-2'-amino-3-[4-(3-methylimidazol-3-ium-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The InChIKey is XUPNPKYKCMENFS-XETNRHBRSA-N. The full InChI is InChI=1S/C30H35N8O2S/c1-18(21-8-6-12-37(21)3)39-24-15-23(38-14-13-36(2)17-38)33-29(34-24)26-19-7-4-10-30(27(19)35-40-26)11-5-9-22-25(30)20(16-31)28(32)41-22/h13-15,17-18,21H,4-12,32H2,1-3H3/q+1/t18-,21-,30-/m0/s1.
What are the key properties of (7S)-2'-amino-3-[4-(3-methylimidazol-3-ium-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
(7S)-2'-amino-3-[4-(3-methylimidazol-3-ium-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 571.73 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2'-amino-3-[4-(3-methylimidazol-3-ium-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 168850352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).