8-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile

C36H44N6O3S2 — CID 170429429

IUPAC8-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESCC(C)(C)c1cnn(Cc2cc3nccc(-c4cc(C#N)cc5c4N([C@@H]4CN(S(=O)(=O)C(C)(C)C)C(C)(C)C4)CCC5)c3s2)c(=O)c1
InChIInChI=1S/C36H44N6O3S2/c1-34(2,3)25-16-31(43)41(39-20-25)22-27-17-30-33(46-27)28(11-12-38-30)29-15-23(19-37)14-24-10-9-13-40(32(24)29)26-18-36(7,8)42(21-26)47(44,45)35(4,5)6/h11-12,14-17,20,26H,9-10,13,18,21-22H2,1-8H3/t26-/m0/s1
InChIKeyVMCGEASKOPKSCM-SANMLTNESA-N
MW672.92 g/mol
LogP6.47
Rot. Bonds5

About 8-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile

8-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile (PubChem CID 170429429) has the molecular formula C36H44N6O3S2 and a molecular weight of 672.92 g/mol. Its IUPAC name is 8-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile.

Molecular Properties

Compound Name8-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile
PubChem CID170429429
Molecular FormulaC36H44N6O3S2
Molecular Weight672.92 g/mol
Exact Mass672.29
IUPAC Name8-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESCC(C)(C)c1cnn(Cc2cc3nccc(-c4cc(C#N)cc5c4N([C@@H]4CN(S(=O)(=O)C(C)(C)C)C(C)(C)C4)CCC5)c3s2)c(=O)c1
InChIInChI=1S/C36H44N6O3S2/c1-34(2,3)25-16-31(43)41(39-20-25)22-27-17-30-33(46-27)28(11-12-38-30)29-15-23(19-37)14-24-10-9-13-40(32(24)29)26-18-36(7,8)42(21-26)47(44,45)35(4,5)6/h11-12,14-17,20,26H,9-10,13,18,21-22H2,1-8H3/t26-/m0/s1
InChIKeyVMCGEASKOPKSCM-SANMLTNESA-N
XLogP6.47
TPSA112.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.92
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile?
The IUPAC name of 8-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile (CID 170429429) is 8-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile.
What is the SMILES notation for 8-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile?
The canonical SMILES for 8-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile is CC(C)(C)c1cnn(Cc2cc3nccc(-c4cc(C#N)cc5c4N([C@@H]4CN(S(=O)(=O)C(C)(C)C)C(C)(C)C4)CCC5)c3s2)c(=O)c1.
What is the InChIKey of 8-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile?
The InChIKey is VMCGEASKOPKSCM-SANMLTNESA-N. The full InChI is InChI=1S/C36H44N6O3S2/c1-34(2,3)25-16-31(43)41(39-20-25)22-27-17-30-33(46-27)28(11-12-38-30)29-15-23(19-37)14-24-10-9-13-40(32(24)29)26-18-36(7,8)42(21-26)47(44,45)35(4,5)6/h11-12,14-17,20,26H,9-10,13,18,21-22H2,1-8H3/t26-/m0/s1.
What are the key properties of 8-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile?
8-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile has a molecular weight of 672.92 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-1-tert-butylsulfonyl-5,5-dimethylpyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile is sourced from PubChem (CID 170429429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).