tert-butyl N-[(10R,14S)-5-cyano-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate

C24H28N4O3 — CID 118287543

About tert-butyl N-[(10R,14S)-5-cyano-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate

tert-butyl N-[(10R,14S)-5-cyano-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate (PubChem CID 118287543) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is tert-butyl N-[(10R,14S)-5-cyano-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(10R,14S)-5-cyano-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate
• PubChem CID: 118287543
• Molecular Formula: C24H28N4O3
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.22
• IUPAC Name: tert-butyl N-[(10R,14S)-5-cyano-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate
• SMILES: C[C@@H]1CCC[C@H](NC(=O)OC(C)(C)C)c2cc(ccn2)-c2ccc(C#N)cc2NC1=O
• InChI: InChI=1S/C24H28N4O3/c1-15-6-5-7-19(28-23(30)31-24(2,3)4)21-13-17(10-11-26-21)18-9-8-16(14-25)12-20(18)27-22(15)29/h8-13,15,19H,5-7H2,1-4H3,(H,27,29)(H,28,30)/t15-,19+/m1/s1
• InChIKey: MZIYIQHLOOZCMZ-BEFAXECRSA-N
• XLogP: 4.94
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(10R,14S)-5-cyano-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(10R,14S)-5-cyano-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate (CID 118287543) is tert-butyl N-[(10R,14S)-5-cyano-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(10R,14S)-5-cyano-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(10R,14S)-5-cyano-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate is C[C@@H]1CCC[C@H](NC(=O)OC(C)(C)C)c2cc(ccn2)-c2ccc(C#N)cc2NC1=O.

What is the InChIKey of tert-butyl N-[(10R,14S)-5-cyano-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate?

The InChIKey is MZIYIQHLOOZCMZ-BEFAXECRSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-15-6-5-7-19(28-23(30)31-24(2,3)4)21-13-17(10-11-26-21)18-9-8-16(14-25)12-20(18)27-22(15)29/h8-13,15,19H,5-7H2,1-4H3,(H,27,29)(H,28,30)/t15-,19+/m1/s1.

What are the key properties of tert-butyl N-[(10R,14S)-5-cyano-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate?

tert-butyl N-[(10R,14S)-5-cyano-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate has a molecular weight of 420.51 g/mol, XLogP of 4.94, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(10R,14S)-5-cyano-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]carbamate is sourced from PubChem (CID 118287543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).