1-[[3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azetidin-1-yl]methyl]cyclopropane-1-carbonitrile

C29H28ClN5O2S — CID 164871262

About 1-[[3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azetidin-1-yl]methyl]cyclopropane-1-carbonitrile

1-[[3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azetidin-1-yl]methyl]cyclopropane-1-carbonitrile (PubChem CID 164871262) has the molecular formula C29H28ClN5O2S and a molecular weight of 546.10 g/mol. Its IUPAC name is 1-[[3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azetidin-1-yl]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[[3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azetidin-1-yl]methyl]cyclopropane-1-carbonitrile
• PubChem CID: 164871262
• Molecular Formula: C29H28ClN5O2S
• Molecular Weight: 546.10 g/mol
• Exact Mass: 545.17
• IUPAC Name: 1-[[3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azetidin-1-yl]methyl]cyclopropane-1-carbonitrile
• SMILES: N#CC1(CN2CC(N3CCCc4cc(Cl)cc(-c5ccnc6cc(CN7C(=O)CCC7=O)sc56)c43)C2)CC1
• InChI: InChI=1S/C29H28ClN5O2S/c30-19-10-18-2-1-9-34(20-13-33(14-20)17-29(16-31)6-7-29)27(18)23(11-19)22-5-8-32-24-12-21(38-28(22)24)15-35-25(36)3-4-26(35)37/h5,8,10-12,20H,1-4,6-7,9,13-15,17H2
• InChIKey: QWBZACLSIQIVIY-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 80.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.10
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azetidin-1-yl]methyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[[3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azetidin-1-yl]methyl]cyclopropane-1-carbonitrile (CID 164871262) is 1-[[3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azetidin-1-yl]methyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[[3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azetidin-1-yl]methyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[[3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azetidin-1-yl]methyl]cyclopropane-1-carbonitrile is N#CC1(CN2CC(N3CCCc4cc(Cl)cc(-c5ccnc6cc(CN7C(=O)CCC7=O)sc56)c43)C2)CC1.

What is the InChIKey of 1-[[3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azetidin-1-yl]methyl]cyclopropane-1-carbonitrile?

The InChIKey is QWBZACLSIQIVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O2S/c30-19-10-18-2-1-9-34(20-13-33(14-20)17-29(16-31)6-7-29)27(18)23(11-19)22-5-8-32-24-12-21(38-28(22)24)15-35-25(36)3-4-26(35)37/h5,8,10-12,20H,1-4,6-7,9,13-15,17H2.

What are the key properties of 1-[[3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azetidin-1-yl]methyl]cyclopropane-1-carbonitrile?

1-[[3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azetidin-1-yl]methyl]cyclopropane-1-carbonitrile has a molecular weight of 546.10 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[6-chloro-8-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-quinolin-1-yl]azetidin-1-yl]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164871262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).