5-[[[6-[6,6-dichloro-1-[[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,3-thiazol-2-yl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C33H37Cl2N7O3S — CID 175324892

About 5-[[[6-[6,6-dichloro-1-[[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,3-thiazol-2-yl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

5-[[[6-[6,6-dichloro-1-[[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,3-thiazol-2-yl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 175324892) has the molecular formula C33H37Cl2N7O3S and a molecular weight of 682.68 g/mol. Its IUPAC name is 5-[[[6-[6,6-dichloro-1-[[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,3-thiazol-2-yl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[[[6-[6,6-dichloro-1-[[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,3-thiazol-2-yl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 175324892
• Molecular Formula: C33H37Cl2N7O3S
• Molecular Weight: 682.68 g/mol
• Exact Mass: 681.21
• IUPAC Name: 5-[[[6-[6,6-dichloro-1-[[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,3-thiazol-2-yl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(C2(Nc3ncc(CNCC4CCC(=O)N4)s3)C=CC=C(c3ccccc3)C2(Cl)Cl)ccc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C33H37Cl2N7O3S/c1-45-30-22(16-36-17-23-10-13-28(43)39-23)9-12-27(41-30)32(15-5-8-26(33(32,34)35)21-6-3-2-4-7-21)42-31-38-20-25(46-31)19-37-18-24-11-14-29(44)40-24/h2-9,12,15,20,23-24,36-37H,10-11,13-14,16-19H2,1H3,(H,38,42)(H,39,43)(H,40,44)
• InChIKey: HVSMFWLRRLYALM-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 129.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.68
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[[6-[6,6-dichloro-1-[[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,3-thiazol-2-yl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of 5-[[[6-[6,6-dichloro-1-[[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,3-thiazol-2-yl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 175324892) is 5-[[[6-[6,6-dichloro-1-[[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,3-thiazol-2-yl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for 5-[[[6-[6,6-dichloro-1-[[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,3-thiazol-2-yl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for 5-[[[6-[6,6-dichloro-1-[[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,3-thiazol-2-yl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(C2(Nc3ncc(CNCC4CCC(=O)N4)s3)C=CC=C(c3ccccc3)C2(Cl)Cl)ccc1CNCC1CCC(=O)N1.

What is the InChIKey of 5-[[[6-[6,6-dichloro-1-[[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,3-thiazol-2-yl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is HVSMFWLRRLYALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N7O3S/c1-45-30-22(16-36-17-23-10-13-28(43)39-23)9-12-27(41-30)32(15-5-8-26(33(32,34)35)21-6-3-2-4-7-21)42-31-38-20-25(46-31)19-37-18-24-11-14-29(44)40-24/h2-9,12,15,20,23-24,36-37H,10-11,13-14,16-19H2,1H3,(H,38,42)(H,39,43)(H,40,44).

What are the key properties of 5-[[[6-[6,6-dichloro-1-[[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,3-thiazol-2-yl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

5-[[[6-[6,6-dichloro-1-[[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,3-thiazol-2-yl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 682.68 g/mol, XLogP of 4.42, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[6-[6,6-dichloro-1-[[5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-1,3-thiazol-2-yl]amino]-5-phenylcyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 175324892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).