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

C29H31N5O2S — CID 170429109

IUPAC1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[(2,6-dioxopiperidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESCC1(C)C[C@H](N2CCCc3cc(C#N)cc(-c4ccnc5cc(CN6C(=O)CCCC6=O)sc45)c32)CN1
InChIInChI=1S/C29H31N5O2S/c1-29(2)14-20(16-32-29)33-10-4-5-19-11-18(15-30)12-23(27(19)33)22-8-9-31-24-13-21(37-28(22)24)17-34-25(35)6-3-7-26(34)36/h8-9,11-13,20,32H,3-7,10,14,16-17H2,1-2H3/t20-/m0/s1
InChIKeyKCBIKDHFYQBDRH-FQEVSTJZSA-N
MW513.67 g/mol
LogP4.77
Rot. Bonds4

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

1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[(2,6-dioxopiperidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile (PubChem CID 170429109) has the molecular formula C29H31N5O2S and a molecular weight of 513.67 g/mol. Its IUPAC name is 1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[(2,6-dioxopiperidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile.

Molecular Properties

Compound Name1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[(2,6-dioxopiperidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile
PubChem CID170429109
Molecular FormulaC29H31N5O2S
Molecular Weight513.67 g/mol
Exact Mass513.22
IUPAC Name1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[(2,6-dioxopiperidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILESCC1(C)C[C@H](N2CCCc3cc(C#N)cc(-c4ccnc5cc(CN6C(=O)CCCC6=O)sc45)c32)CN1
InChIInChI=1S/C29H31N5O2S/c1-29(2)14-20(16-32-29)33-10-4-5-19-11-18(15-30)12-23(27(19)33)22-8-9-31-24-13-21(37-28(22)24)17-34-25(35)6-3-7-26(34)36/h8-9,11-13,20,32H,3-7,10,14,16-17H2,1-2H3/t20-/m0/s1
InChIKeyKCBIKDHFYQBDRH-FQEVSTJZSA-N
XLogP4.77
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.67
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[(2,6-dioxopiperidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile?
The IUPAC name of 1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[(2,6-dioxopiperidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile (CID 170429109) is 1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[(2,6-dioxopiperidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile.
What is the SMILES notation for 1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[(2,6-dioxopiperidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile?
The canonical SMILES for 1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[(2,6-dioxopiperidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile is CC1(C)C[C@H](N2CCCc3cc(C#N)cc(-c4ccnc5cc(CN6C(=O)CCCC6=O)sc45)c32)CN1.
What is the InChIKey of 1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[(2,6-dioxopiperidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile?
The InChIKey is KCBIKDHFYQBDRH-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H31N5O2S/c1-29(2)14-20(16-32-29)33-10-4-5-19-11-18(15-30)12-23(27(19)33)22-8-9-31-24-13-21(37-28(22)24)17-34-25(35)6-3-7-26(34)36/h8-9,11-13,20,32H,3-7,10,14,16-17H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[(2,6-dioxopiperidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile?
1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[(2,6-dioxopiperidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile has a molecular weight of 513.67 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5,5-dimethylpyrrolidin-3-yl]-8-[2-[(2,6-dioxopiperidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile is sourced from PubChem (CID 170429109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).