tert-butyl N-methyl-N-[[6-[(1R,9R)-1-methyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate

C23H31N5O3S — CID 171624533

About tert-butyl N-methyl-N-[[6-[(1R,9R)-1-methyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate

tert-butyl N-methyl-N-[[6-[(1R,9R)-1-methyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate (PubChem CID 171624533) has the molecular formula C23H31N5O3S and a molecular weight of 457.60 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[6-[(1R,9R)-1-methyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[[6-[(1R,9R)-1-methyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate
• PubChem CID: 171624533
• Molecular Formula: C23H31N5O3S
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.21
• IUPAC Name: tert-butyl N-methyl-N-[[6-[(1R,9R)-1-methyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate
• SMILES: CSc1ncc2c(n1)N(c1cccc(CN(C)C(=O)OC(C)(C)C)n1)[C@@H]1CCOC[C@]21C
• InChI: InChI=1S/C23H31N5O3S/c1-22(2,3)31-21(29)27(5)13-15-8-7-9-18(25-15)28-17-10-11-30-14-23(17,4)16-12-24-20(32-6)26-19(16)28/h7-9,12,17H,10-11,13-14H2,1-6H3/t17-,23-/m1/s1
• InChIKey: FOTPIRRACZJRDP-UZUQRXQVSA-N
• XLogP: 4.16
• TPSA: 80.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[6-[(1R,9R)-1-methyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[[6-[(1R,9R)-1-methyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate (CID 171624533) is tert-butyl N-methyl-N-[[6-[(1R,9R)-1-methyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[[6-[(1R,9R)-1-methyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[[6-[(1R,9R)-1-methyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate is CSc1ncc2c(n1)N(c1cccc(CN(C)C(=O)OC(C)(C)C)n1)[C@@H]1CCOC[C@]21C.

What is the InChIKey of tert-butyl N-methyl-N-[[6-[(1R,9R)-1-methyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate?

The InChIKey is FOTPIRRACZJRDP-UZUQRXQVSA-N. The full InChI is InChI=1S/C23H31N5O3S/c1-22(2,3)31-21(29)27(5)13-15-8-7-9-18(25-15)28-17-10-11-30-14-23(17,4)16-12-24-20(32-6)26-19(16)28/h7-9,12,17H,10-11,13-14H2,1-6H3/t17-,23-/m1/s1.

What are the key properties of tert-butyl N-methyl-N-[[6-[(1R,9R)-1-methyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate?

tert-butyl N-methyl-N-[[6-[(1R,9R)-1-methyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate has a molecular weight of 457.60 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[[6-[(1R,9R)-1-methyl-5-methylsulfanyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 171624533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).