3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide

C29H25ClN4O2S — CID 87890724

About 3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide

3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide (PubChem CID 87890724) has the molecular formula C29H25ClN4O2S and a molecular weight of 529.07 g/mol. Its IUPAC name is 3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
• PubChem CID: 87890724
• Molecular Formula: C29H25ClN4O2S
• Molecular Weight: 529.07 g/mol
• Exact Mass: 528.14
• IUPAC Name: 3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
• SMILES: O=C(Nc1cccc2c1CN(Cc1cccc(CNCc3ccncc3)c1)C2=O)C1=CC(Cl)=CCC1=S
• InChI: InChI=1S/C29H25ClN4O2S/c30-22-7-8-27(37)24(14-22)28(35)33-26-6-2-5-23-25(26)18-34(29(23)36)17-21-4-1-3-20(13-21)16-32-15-19-9-11-31-12-10-19/h1-7,9-14,32H,8,15-18H2,(H,33,35)
• InChIKey: OSMSGCSDZJNXJU-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.07
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?

The IUPAC name of 3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide (CID 87890724) is 3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide.

What is the SMILES notation for 3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?

The canonical SMILES for 3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide is O=C(Nc1cccc2c1CN(Cc1cccc(CNCc3ccncc3)c1)C2=O)C1=CC(Cl)=CCC1=S.

What is the InChIKey of 3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?

The InChIKey is OSMSGCSDZJNXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O2S/c30-22-7-8-27(37)24(14-22)28(35)33-26-6-2-5-23-25(26)18-34(29(23)36)17-21-4-1-3-20(13-21)16-32-15-19-9-11-31-12-10-19/h1-7,9-14,32H,8,15-18H2,(H,33,35).

What are the key properties of 3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide?

3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide has a molecular weight of 529.07 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[1-oxo-2-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methyl]-3H-isoindol-4-yl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 87890724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).