4-[(1S,7S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile

C26H25N7O3 — CID 90843224

IUPAC4-[(1S,7S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3cnc(C#N)c4ccccc34)c(=O)n12
InChIInChI=1S/C26H25N7O3/c1-26(2,3)21-10-19(30(4)29-21)23(34)31-13-14-9-18(31)22-24(35)33(25(36)32(14)22)20-12-28-17(11-27)15-7-5-6-8-16(15)20/h5-8,10,12,14,18,35H,9,13H2,1-4H3/t14-,18-/m0/s1
InChIKeyIBQUIJVHGIKPME-KSSFIOAISA-N
MW483.53 g/mol
LogP2.94
Rot. Bonds2

About 4-[(1S,7S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile

4-[(1S,7S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile (PubChem CID 90843224) has the molecular formula C26H25N7O3 and a molecular weight of 483.53 g/mol. Its IUPAC name is 4-[(1S,7S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name4-[(1S,7S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
PubChem CID90843224
Molecular FormulaC26H25N7O3
Molecular Weight483.53 g/mol
Exact Mass483.20
IUPAC Name4-[(1S,7S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3cnc(C#N)c4ccccc34)c(=O)n12
InChIInChI=1S/C26H25N7O3/c1-26(2,3)21-10-19(30(4)29-21)23(34)31-13-14-9-18(31)22-24(35)33(25(36)32(14)22)20-12-28-17(11-27)15-7-5-6-8-16(15)20/h5-8,10,12,14,18,35H,9,13H2,1-4H3/t14-,18-/m0/s1
InChIKeyIBQUIJVHGIKPME-KSSFIOAISA-N
XLogP2.94
TPSA121.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,7S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile?
The IUPAC name of 4-[(1S,7S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile (CID 90843224) is 4-[(1S,7S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile.
What is the SMILES notation for 4-[(1S,7S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile?
The canonical SMILES for 4-[(1S,7S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile is Cn1nc(C(C)(C)C)cc1C(=O)N1C[C@@H]2C[C@H]1c1c(O)n(-c3cnc(C#N)c4ccccc34)c(=O)n12.
What is the InChIKey of 4-[(1S,7S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile?
The InChIKey is IBQUIJVHGIKPME-KSSFIOAISA-N. The full InChI is InChI=1S/C26H25N7O3/c1-26(2,3)21-10-19(30(4)29-21)23(34)31-13-14-9-18(31)22-24(35)33(25(36)32(14)22)20-12-28-17(11-27)15-7-5-6-8-16(15)20/h5-8,10,12,14,18,35H,9,13H2,1-4H3/t14-,18-/m0/s1.
What are the key properties of 4-[(1S,7S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile?
4-[(1S,7S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile has a molecular weight of 483.53 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,7S)-8-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-en-4-yl]isoquinoline-1-carbonitrile is sourced from PubChem (CID 90843224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).