tert-butyl N-[(10R,11E,14S)-5-cyano-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate

C24H26N4O3 — CID 118287618

IUPACtert-butyl N-[(10R,11E,14S)-5-cyano-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate
SMILESC[C@@H]1/C=C/C[C@H](NC(=O)OC(C)(C)C)c2cncc(c2)-c2ccc(C#N)cc2NC1=O
InChIInChI=1S/C24H26N4O3/c1-15-6-5-7-20(28-23(30)31-24(2,3)4)18-11-17(13-26-14-18)19-9-8-16(12-25)10-21(19)27-22(15)29/h5-6,8-11,13-15,20H,7H2,1-4H3,(H,27,29)(H,28,30)/b6-5+/t15-,20+/m1/s1
InChIKeyMOPMUYDMYFRIPF-ONYHAXFOSA-N
MW418.50 g/mol
LogP4.72
Rot. Bonds1

About tert-butyl N-[(10R,11E,14S)-5-cyano-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate

tert-butyl N-[(10R,11E,14S)-5-cyano-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate (PubChem CID 118287618) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is tert-butyl N-[(10R,11E,14S)-5-cyano-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(10R,11E,14S)-5-cyano-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate
PubChem CID118287618
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Nametert-butyl N-[(10R,11E,14S)-5-cyano-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate
SMILESC[C@@H]1/C=C/C[C@H](NC(=O)OC(C)(C)C)c2cncc(c2)-c2ccc(C#N)cc2NC1=O
InChIInChI=1S/C24H26N4O3/c1-15-6-5-7-20(28-23(30)31-24(2,3)4)18-11-17(13-26-14-18)19-9-8-16(12-25)10-21(19)27-22(15)29/h5-6,8-11,13-15,20H,7H2,1-4H3,(H,27,29)(H,28,30)/b6-5+/t15-,20+/m1/s1
InChIKeyMOPMUYDMYFRIPF-ONYHAXFOSA-N
XLogP4.72
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(10R,11E,14S)-5-cyano-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(10R,11E,14S)-5-cyano-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(10R,11E,14S)-5-cyano-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate (CID 118287618) is tert-butyl N-[(10R,11E,14S)-5-cyano-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(10R,11E,14S)-5-cyano-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(10R,11E,14S)-5-cyano-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate is C[C@@H]1/C=C/C[C@H](NC(=O)OC(C)(C)C)c2cncc(c2)-c2ccc(C#N)cc2NC1=O.
What is the InChIKey of tert-butyl N-[(10R,11E,14S)-5-cyano-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate?
The InChIKey is MOPMUYDMYFRIPF-ONYHAXFOSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-15-6-5-7-20(28-23(30)31-24(2,3)4)18-11-17(13-26-14-18)19-9-8-16(12-25)10-21(19)27-22(15)29/h5-6,8-11,13-15,20H,7H2,1-4H3,(H,27,29)(H,28,30)/b6-5+/t15-,20+/m1/s1.
What are the key properties of tert-butyl N-[(10R,11E,14S)-5-cyano-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate?
tert-butyl N-[(10R,11E,14S)-5-cyano-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate has a molecular weight of 418.50 g/mol, XLogP of 4.72, 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,11E,14S)-5-cyano-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate is sourced from PubChem (CID 118287618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).