1-[[7-[6-[(3S,5R)-1-chloro-5-(hydroxymethyl)pyrrolidin-3-yl]-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C26H27ClN4O3S — CID 170428851

About 1-[[7-[6-[(3S,5R)-1-chloro-5-(hydroxymethyl)pyrrolidin-3-yl]-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[7-[6-[(3S,5R)-1-chloro-5-(hydroxymethyl)pyrrolidin-3-yl]-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 170428851) has the molecular formula C26H27ClN4O3S and a molecular weight of 511.05 g/mol. Its IUPAC name is 1-[[7-[6-[(3S,5R)-1-chloro-5-(hydroxymethyl)pyrrolidin-3-yl]-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[[7-[6-[(3S,5R)-1-chloro-5-(hydroxymethyl)pyrrolidin-3-yl]-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 170428851
• Molecular Formula: C26H27ClN4O3S
• Molecular Weight: 511.05 g/mol
• Exact Mass: 510.15
• IUPAC Name: 1-[[7-[6-[(3S,5R)-1-chloro-5-(hydroxymethyl)pyrrolidin-3-yl]-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• SMILES: O=C1CCC(=O)N1Cc1cc2nccc(-c3cc([C@@H]4C[C@H](CO)N(Cl)C4)cc4c3NCCC4)c2s1
• InChI: InChI=1S/C26H27ClN4O3S/c27-31-12-17(9-18(31)14-32)16-8-15-2-1-6-29-25(15)21(10-16)20-5-7-28-22-11-19(35-26(20)22)13-30-23(33)3-4-24(30)34/h5,7-8,10-11,17-18,29,32H,1-4,6,9,12-14H2/t17-,18-/m1/s1
• InChIKey: VNYJNIGGYINJFJ-QZTJIDSGSA-N
• XLogP: 4.27
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.05
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[6-[(3S,5R)-1-chloro-5-(hydroxymethyl)pyrrolidin-3-yl]-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[[7-[6-[(3S,5R)-1-chloro-5-(hydroxymethyl)pyrrolidin-3-yl]-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 170428851) is 1-[[7-[6-[(3S,5R)-1-chloro-5-(hydroxymethyl)pyrrolidin-3-yl]-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[[7-[6-[(3S,5R)-1-chloro-5-(hydroxymethyl)pyrrolidin-3-yl]-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[[7-[6-[(3S,5R)-1-chloro-5-(hydroxymethyl)pyrrolidin-3-yl]-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1Cc1cc2nccc(-c3cc([C@@H]4C[C@H](CO)N(Cl)C4)cc4c3NCCC4)c2s1.

What is the InChIKey of 1-[[7-[6-[(3S,5R)-1-chloro-5-(hydroxymethyl)pyrrolidin-3-yl]-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The InChIKey is VNYJNIGGYINJFJ-QZTJIDSGSA-N. The full InChI is InChI=1S/C26H27ClN4O3S/c27-31-12-17(9-18(31)14-32)16-8-15-2-1-6-29-25(15)21(10-16)20-5-7-28-22-11-19(35-26(20)22)13-30-23(33)3-4-24(30)34/h5,7-8,10-11,17-18,29,32H,1-4,6,9,12-14H2/t17-,18-/m1/s1.

What are the key properties of 1-[[7-[6-[(3S,5R)-1-chloro-5-(hydroxymethyl)pyrrolidin-3-yl]-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

1-[[7-[6-[(3S,5R)-1-chloro-5-(hydroxymethyl)pyrrolidin-3-yl]-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 511.05 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[6-[(3S,5R)-1-chloro-5-(hydroxymethyl)pyrrolidin-3-yl]-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 170428851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).