tert-butyl N-[(10R,11E,14S)-10-methyl-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate

C22H26N4O3 — CID 131736625

IUPACtert-butyl N-[(10R,11E,14S)-10-methyl-9-oxo-5,8,16-triazatricyclo[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)c2cc(ccn2)-c2ccncc2NC1=O
InChIInChI=1S/C22H26N4O3/c1-14-6-5-7-17(26-21(28)29-22(2,3)4)18-12-15(8-11-24-18)16-9-10-23-13-19(16)25-20(14)27/h5-6,8-14,17H,7H2,1-4H3,(H,25,27)(H,26,28)/b6-5+/t14-,17+/m1/s1
InChIKeyLTRLKICKPVZVFX-HVMMPBATSA-N
MW394.48 g/mol
LogP4.24
Rot. Bonds1

About tert-butyl N-[(10R,11E,14S)-10-methyl-9-oxo-5,8,16-triazatricyclo[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)-10-methyl-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate (PubChem CID 131736625) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is tert-butyl N-[(10R,11E,14S)-10-methyl-9-oxo-5,8,16-triazatricyclo[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)-10-methyl-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate
PubChem CID131736625
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Nametert-butyl N-[(10R,11E,14S)-10-methyl-9-oxo-5,8,16-triazatricyclo[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)c2cc(ccn2)-c2ccncc2NC1=O
InChIInChI=1S/C22H26N4O3/c1-14-6-5-7-17(26-21(28)29-22(2,3)4)18-12-15(8-11-24-18)16-9-10-23-13-19(16)25-20(14)27/h5-6,8-14,17H,7H2,1-4H3,(H,25,27)(H,26,28)/b6-5+/t14-,17+/m1/s1
InChIKeyLTRLKICKPVZVFX-HVMMPBATSA-N
XLogP4.24
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.24
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)-10-methyl-9-oxo-5,8,16-triazatricyclo[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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Launch Full Analysis

Related Compounds

tert-butyl N-[(10R,11Z,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,11,15,17-heptaen-14-yl]carbamate
CID 140680609
tert-butyl N-[(10R,11E,14S)-17-methoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,11,15,17-heptaen-14-yl]carbamate
CID 121262952
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
tert-butyl N-[(10R,14S)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-yl]carbamate
CID 131736623
tert-butyl N-[(10R,14S)-5-bromo-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 118287547
tert-butyl N-(4,17-difluoro-10-methyl-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl)carbamate
CID 123719626
tert-butyl N-[(10R,14S)-5-methoxy-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 126739846
tert-butyl N-[5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate
CID 66744990
(10R,14S)-10-methyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid
CID 126739720
tert-butyl N-(10-fluoro-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl)carbamate
CID 123310685
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
tert-butyl N-[(10Z,13S)-3-(difluoromethyl)-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,10,14,16-hexaen-13-yl]carbamate
CID 140709201

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(10R,11E,14S)-10-methyl-9-oxo-5,8,16-triazatricyclo[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)-10-methyl-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate (CID 131736625) is tert-butyl N-[(10R,11E,14S)-10-methyl-9-oxo-5,8,16-triazatricyclo[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)-10-methyl-9-oxo-5,8,16-triazatricyclo[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)-10-methyl-9-oxo-5,8,16-triazatricyclo[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)c2cc(ccn2)-c2ccncc2NC1=O.
What is the InChIKey of tert-butyl N-[(10R,11E,14S)-10-methyl-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate?
The InChIKey is LTRLKICKPVZVFX-HVMMPBATSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-14-6-5-7-17(26-21(28)29-22(2,3)4)18-12-15(8-11-24-18)16-9-10-23-13-19(16)25-20(14)27/h5-6,8-14,17H,7H2,1-4H3,(H,25,27)(H,26,28)/b6-5+/t14-,17+/m1/s1.
What are the key properties of tert-butyl N-[(10R,11E,14S)-10-methyl-9-oxo-5,8,16-triazatricyclo[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)-10-methyl-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate has a molecular weight of 394.48 g/mol, XLogP of 4.24, 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)-10-methyl-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate is sourced from PubChem (CID 131736625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).