2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide

C29H32ClN5O5 — CID 175249983

About 2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide

2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide (PubChem CID 175249983) has the molecular formula C29H32ClN5O5 and a molecular weight of 566.06 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide
• PubChem CID: 175249983
• Molecular Formula: C29H32ClN5O5
• Molecular Weight: 566.06 g/mol
• Exact Mass: 565.21
• IUPAC Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide
• SMILES: COc1cc(C(CO)NC(=O)C(C)N2Cc3ccc(-c4cc(NC5CCOCC5)ncc4Cl)cc3C2=O)ccn1
• InChI: InChI=1S/C29H32ClN5O5/c1-17(28(37)34-25(16-36)19-5-8-31-27(12-19)39-2)35-15-20-4-3-18(11-23(20)29(35)38)22-13-26(32-14-24(22)30)33-21-6-9-40-10-7-21/h3-5,8,11-14,17,21,25,36H,6-7,9-10,15-16H2,1-2H3,(H,32,33)(H,34,37)
• InChIKey: KOMWIKHLHKIGJF-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 125.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.06
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide?

The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide (CID 175249983) is 2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide.

What is the SMILES notation for 2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide?

The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide is COc1cc(C(CO)NC(=O)C(C)N2Cc3ccc(-c4cc(NC5CCOCC5)ncc4Cl)cc3C2=O)ccn1.

What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide?

The InChIKey is KOMWIKHLHKIGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O5/c1-17(28(37)34-25(16-36)19-5-8-31-27(12-19)39-2)35-15-20-4-3-18(11-23(20)29(35)38)22-13-26(32-14-24(22)30)33-21-6-9-40-10-7-21/h3-5,8,11-14,17,21,25,36H,6-7,9-10,15-16H2,1-2H3,(H,32,33)(H,34,37).

What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide?

2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide has a molecular weight of 566.06 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(2-methoxy-4-pyridinyl)ethyl]propanamide is sourced from PubChem (CID 175249983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).