(7R)-7-[4-(dimethylamino)phenyl]-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C26H32N4OS — CID 92891614

About (7R)-7-[4-(dimethylamino)phenyl]-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

(7R)-7-[4-(dimethylamino)phenyl]-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92891614) has the molecular formula C26H32N4OS and a molecular weight of 448.64 g/mol. Its IUPAC name is (7R)-7-[4-(dimethylamino)phenyl]-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

• Compound Name: (7R)-7-[4-(dimethylamino)phenyl]-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• PubChem CID: 92891614
• Molecular Formula: C26H32N4OS
• Molecular Weight: 448.64 g/mol
• Exact Mass: 448.23
• IUPAC Name: (7R)-7-[4-(dimethylamino)phenyl]-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
• SMILES: CC(C)NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C26H32N4OS/c1-17(2)27-26(31)30-16-21-20-8-5-6-10-23(20)32-25(21)29-15-7-9-22(29)24(30)18-11-13-19(14-12-18)28(3)4/h7,9,11-15,17,24H,5-6,8,10,16H2,1-4H3,(H,27,31)/t24-/m1/s1
• InChIKey: VMXYFPYMNABTSL-XMMPIXPASA-N
• XLogP: 5.51
• TPSA: 40.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.64
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[4-(dimethylamino)phenyl]-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The IUPAC name of (7R)-7-[4-(dimethylamino)phenyl]-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92891614) is (7R)-7-[4-(dimethylamino)phenyl]-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

What is the SMILES notation for (7R)-7-[4-(dimethylamino)phenyl]-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The canonical SMILES for (7R)-7-[4-(dimethylamino)phenyl]-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is CC(C)NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1ccc(N(C)C)cc1.

What is the InChIKey of (7R)-7-[4-(dimethylamino)phenyl]-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The InChIKey is VMXYFPYMNABTSL-XMMPIXPASA-N. The full InChI is InChI=1S/C26H32N4OS/c1-17(2)27-26(31)30-16-21-20-8-5-6-10-23(20)32-25(21)29-15-7-9-22(29)24(30)18-11-13-19(14-12-18)28(3)4/h7,9,11-15,17,24H,5-6,8,10,16H2,1-4H3,(H,27,31)/t24-/m1/s1.

What are the key properties of (7R)-7-[4-(dimethylamino)phenyl]-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

(7R)-7-[4-(dimethylamino)phenyl]-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 448.64 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[4-(dimethylamino)phenyl]-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 92891614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).