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

C24H29N3O4 — CID 121262952

IUPACtert-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
SMILESCOc1cc2cc(n1)[C@@H](NC(=O)OC(C)(C)C)C/C=C/[C@@H](C)C(=O)Nc1ccccc1-2
InChIInChI=1S/C24H29N3O4/c1-15-9-8-12-19(27-23(29)31-24(2,3)4)20-13-16(14-21(25-20)30-5)17-10-6-7-11-18(17)26-22(15)28/h6-11,13-15,19H,12H2,1-5H3,(H,26,28)(H,27,29)/b9-8+/t15-,19+/m1/s1
InChIKeyQKYLEQQYLPHGJJ-GYHFNDTMSA-N
MW423.51 g/mol
LogP4.86
Rot. Bonds2

About 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

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 (PubChem CID 121262952) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID121262952
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Nametert-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
SMILESCOc1cc2cc(n1)[C@@H](NC(=O)OC(C)(C)C)C/C=C/[C@@H](C)C(=O)Nc1ccccc1-2
InChIInChI=1S/C24H29N3O4/c1-15-9-8-12-19(27-23(29)31-24(2,3)4)20-13-16(14-21(25-20)30-5)17-10-6-7-11-18(17)26-22(15)28/h6-11,13-15,19H,12H2,1-5H3,(H,26,28)(H,27,29)/b9-8+/t15-,19+/m1/s1
InChIKeyQKYLEQQYLPHGJJ-GYHFNDTMSA-N
XLogP4.86
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.86
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)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2cc(n1)[C@@H](NC(=O)OC(C)(C)C)C/C=C/[C@@H](C)C(=O)Nc1ccccc1-2.
What is the InChIKey of 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?
The InChIKey is QKYLEQQYLPHGJJ-GYHFNDTMSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-15-9-8-12-19(27-23(29)31-24(2,3)4)20-13-16(14-21(25-20)30-5)17-10-6-7-11-18(17)26-22(15)28/h6-11,13-15,19H,12H2,1-5H3,(H,26,28)(H,27,29)/b9-8+/t15-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 423.51 g/mol, XLogP of 4.86, 2 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)-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 is sourced from PubChem (CID 121262952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).