7-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[hydroxy-[4-(morpholin-4-ylmethyl)anilino]methyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one

C31H28ClN7O4S — CID 143323582

About 7-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[hydroxy-[4-(morpholin-4-ylmethyl)anilino]methyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one

7-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[hydroxy-[4-(morpholin-4-ylmethyl)anilino]methyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (PubChem CID 143323582) has the molecular formula C31H28ClN7O4S and a molecular weight of 630.13 g/mol. Its IUPAC name is 7-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[hydroxy-[4-(morpholin-4-ylmethyl)anilino]methyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one.

Molecular Properties

• Compound Name: 7-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[hydroxy-[4-(morpholin-4-ylmethyl)anilino]methyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
• PubChem CID: 143323582
• Molecular Formula: C31H28ClN7O4S
• Molecular Weight: 630.13 g/mol
• Exact Mass: 629.16
• IUPAC Name: 7-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[hydroxy-[4-(morpholin-4-ylmethyl)anilino]methyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
• SMILES: O=C1Nc2c(C(O)Nc3ccc(CN4CCOCC4)cc3)sc3ncnc(c23)N1c1ccc(OCc2ccccn2)c(Cl)c1
• InChI: InChI=1S/C31H28ClN7O4S/c32-23-15-22(8-9-24(23)43-17-21-3-1-2-10-33-21)39-28-25-26(37-31(39)41)27(44-30(25)35-18-34-28)29(40)36-20-6-4-19(5-7-20)16-38-11-13-42-14-12-38/h1-10,15,18,29,36,40H,11-14,16-17H2,(H,37,41)
• InChIKey: UHFCRHZWWYBGBN-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 124.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.13
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[hydroxy-[4-(morpholin-4-ylmethyl)anilino]methyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?

The IUPAC name of 7-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[hydroxy-[4-(morpholin-4-ylmethyl)anilino]methyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (CID 143323582) is 7-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[hydroxy-[4-(morpholin-4-ylmethyl)anilino]methyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one.

What is the SMILES notation for 7-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[hydroxy-[4-(morpholin-4-ylmethyl)anilino]methyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?

The canonical SMILES for 7-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[hydroxy-[4-(morpholin-4-ylmethyl)anilino]methyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one is O=C1Nc2c(C(O)Nc3ccc(CN4CCOCC4)cc3)sc3ncnc(c23)N1c1ccc(OCc2ccccn2)c(Cl)c1.

What is the InChIKey of 7-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[hydroxy-[4-(morpholin-4-ylmethyl)anilino]methyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?

The InChIKey is UHFCRHZWWYBGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN7O4S/c32-23-15-22(8-9-24(23)43-17-21-3-1-2-10-33-21)39-28-25-26(37-31(39)41)27(44-30(25)35-18-34-28)29(40)36-20-6-4-19(5-7-20)16-38-11-13-42-14-12-38/h1-10,15,18,29,36,40H,11-14,16-17H2,(H,37,41).

What are the key properties of 7-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[hydroxy-[4-(morpholin-4-ylmethyl)anilino]methyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?

7-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[hydroxy-[4-(morpholin-4-ylmethyl)anilino]methyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one has a molecular weight of 630.13 g/mol, XLogP of 5.94, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[hydroxy-[4-(morpholin-4-ylmethyl)anilino]methyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one is sourced from PubChem (CID 143323582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).