(13S)-13-tert-butyl-4-(naphthalen-1-yloxymethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C26H26N4OS — CID 40906600

About (13S)-13-tert-butyl-4-(naphthalen-1-yloxymethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

(13S)-13-tert-butyl-4-(naphthalen-1-yloxymethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 40906600) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is (13S)-13-tert-butyl-4-(naphthalen-1-yloxymethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

• Compound Name: (13S)-13-tert-butyl-4-(naphthalen-1-yloxymethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
• PubChem CID: 40906600
• Molecular Formula: C26H26N4OS
• Molecular Weight: 442.59 g/mol
• Exact Mass: 442.18
• IUPAC Name: (13S)-13-tert-butyl-4-(naphthalen-1-yloxymethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
• SMILES: CC(C)(C)[C@H]1CCc2c(sc3ncn4nc(COc5cccc6ccccc56)nc4c23)C1
• InChI: InChI=1S/C26H26N4OS/c1-26(2,3)17-11-12-19-21(13-17)32-25-23(19)24-28-22(29-30(24)15-27-25)14-31-20-10-6-8-16-7-4-5-9-18(16)20/h4-10,15,17H,11-14H2,1-3H3/t17-/m0/s1
• InChIKey: QHNLVOFNAKBYJD-KRWDZBQOSA-N
• XLogP: 6.22
• TPSA: 52.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.59
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (13S)-13-tert-butyl-4-(naphthalen-1-yloxymethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?

The IUPAC name of (13S)-13-tert-butyl-4-(naphthalen-1-yloxymethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 40906600) is (13S)-13-tert-butyl-4-(naphthalen-1-yloxymethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

What is the SMILES notation for (13S)-13-tert-butyl-4-(naphthalen-1-yloxymethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?

The canonical SMILES for (13S)-13-tert-butyl-4-(naphthalen-1-yloxymethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is CC(C)(C)[C@H]1CCc2c(sc3ncn4nc(COc5cccc6ccccc56)nc4c23)C1.

What is the InChIKey of (13S)-13-tert-butyl-4-(naphthalen-1-yloxymethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?

The InChIKey is QHNLVOFNAKBYJD-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-26(2,3)17-11-12-19-21(13-17)32-25-23(19)24-28-22(29-30(24)15-27-25)14-31-20-10-6-8-16-7-4-5-9-18(16)20/h4-10,15,17H,11-14H2,1-3H3/t17-/m0/s1.

What are the key properties of (13S)-13-tert-butyl-4-(naphthalen-1-yloxymethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?

(13S)-13-tert-butyl-4-(naphthalen-1-yloxymethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 442.59 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (13S)-13-tert-butyl-4-(naphthalen-1-yloxymethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 40906600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).