6-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid

C31H28ClN7O4S — CID 156505664

About 6-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid

6-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid (PubChem CID 156505664) has the molecular formula C31H28ClN7O4S and a molecular weight of 630.13 g/mol. Its IUPAC name is 6-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
• PubChem CID: 156505664
• Molecular Formula: C31H28ClN7O4S
• Molecular Weight: 630.13 g/mol
• Exact Mass: 629.16
• IUPAC Name: 6-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
• SMILES: O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(Cl)cc(-c3ccc(N4CC5(CN(C(=O)O)C5)C4)cc3)cc2C1=O
• InChI: InChI=1S/C31H28ClN7O4S/c32-23-11-19(18-3-5-20(6-4-18)37-13-31(14-37)15-38(16-31)30(42)43)10-21-22(23)12-39(28(21)41)26(27(40)35-29-33-7-9-44-29)25-24-2-1-8-36(24)17-34-25/h3-7,9-11,17,26H,1-2,8,12-16H2,(H,42,43)(H,33,35,40)
• InChIKey: WBAMXBQJGVSVHL-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 123.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.13
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid?

The IUPAC name of 6-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid (CID 156505664) is 6-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid.

What is the SMILES notation for 6-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid?

The canonical SMILES for 6-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid is O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(Cl)cc(-c3ccc(N4CC5(CN(C(=O)O)C5)C4)cc3)cc2C1=O.

What is the InChIKey of 6-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid?

The InChIKey is WBAMXBQJGVSVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN7O4S/c32-23-11-19(18-3-5-20(6-4-18)37-13-31(14-37)15-38(16-31)30(42)43)10-21-22(23)12-39(28(21)41)26(27(40)35-29-33-7-9-44-29)25-24-2-1-8-36(24)17-34-25/h3-7,9-11,17,26H,1-2,8,12-16H2,(H,42,43)(H,33,35,40).

What are the key properties of 6-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid?

6-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid has a molecular weight of 630.13 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 156505664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).