tert-butyl (9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylate

C16H23N3O3 — CID 69359845

IUPACtert-butyl (9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]2Cc3ccc(=O)[nH]c3N21
InChIInChI=1S/C16H23N3O3/c1-10-8-18(15(21)22-16(2,3)4)9-12-7-11-5-6-13(20)17-14(11)19(10)12/h5-6,10,12H,7-9H2,1-4H3,(H,17,20)/t10-,12-/m1/s1
InChIKeyTVYIEYRHYQQBQQ-ZYHUDNBSSA-N
MW305.38 g/mol
LogP1.75
Rot. Bonds

About tert-butyl (9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylate

tert-butyl (9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylate (PubChem CID 69359845) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is tert-butyl (9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylate
PubChem CID69359845
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Nametert-butyl (9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]2Cc3ccc(=O)[nH]c3N21
InChIInChI=1S/C16H23N3O3/c1-10-8-18(15(21)22-16(2,3)4)9-12-7-11-5-6-13(20)17-14(11)19(10)12/h5-6,10,12H,7-9H2,1-4H3,(H,17,20)/t10-,12-/m1/s1
InChIKeyTVYIEYRHYQQBQQ-ZYHUDNBSSA-N
XLogP1.75
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

1,1-Dimethylethyl {1-[(4,9-dioxo-1,2,8,9-tetrahydro-4H,7H-imidazo[1,2,3-ij]-1,8-naphthyridin-2-yl)methyl]-4-piperidinyl}carbamate
CID 58001733
1,1-Dimethylethyl {1-[(4,9-dioxo-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridin-1-yl)methyl]-4-piperidinyl}carbamate
CID 58001798
1,1-dimethylethyl (1-{[(2R)-4,9-dioxo-1,2,8,9-tetrahydro-4H,7H-imidazo[1,2,3-ij]-1,8-naphthyridin-2-yl]methyl}-4-piperidinyl)carbamate
CID 58200884
1,1-Dimethylethyl (1-{[(1R)-4,9-dioxo-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridin-1-yl]methyl}-4-piperidinyl)carbamate
CID 58200902
1,1-Dimethylethyl (1-{[(1R)-6-methyl-4,9-dioxo-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridin-1-yl]methyl}-4-piperidinyl)carbamate
CID 58506920
tert-butyl N-[1-[(7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl)methyl]piperidin-4-yl]carbamate
CID 76807628
1,1-dimethylethyl {1-[(4,9-dioxo-1,2,8,9-tetrahydro-4H,7H-imidazo[1,2,3-ij]-1,8-naphthyridin-1-yl)methyl]-4-piperidinyl}carbamate
CID 86642092
1,1-Dimethylethyl {1-[(3,9-dioxo-6,7-dihydro-3H,5H,9H-pyrimido[1,2,3-ij]-1,8-naphthyridin-5-yl)methyl]-4-piperidinyl}carbamate
CID 86649724
tert-butyl N-[(3S)-1',8-dimethyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-6-yl]carbamate
CID 139465059
tert-butyl N-[(3R)-1',8-dimethyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-6-yl]carbamate
CID 139479913
tert-butyl N-(1',8-dimethyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-piperidine]-6-yl)carbamate
CID 139479914
(9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylic acid
CID 141072819

Frequently Asked Questions

What is the IUPAC name of tert-butyl (9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylate?
The IUPAC name of tert-butyl (9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylate (CID 69359845) is tert-butyl (9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylate.
What is the SMILES notation for tert-butyl (9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylate?
The canonical SMILES for tert-butyl (9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]2Cc3ccc(=O)[nH]c3N21.
What is the InChIKey of tert-butyl (9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylate?
The InChIKey is TVYIEYRHYQQBQQ-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-10-8-18(15(21)22-16(2,3)4)9-12-7-11-5-6-13(20)17-14(11)19(10)12/h5-6,10,12H,7-9H2,1-4H3,(H,17,20)/t10-,12-/m1/s1.
What are the key properties of tert-butyl (9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylate?
tert-butyl (9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 1.75, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9R,13R)-13-methyl-4-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),5-diene-11-carboxylate is sourced from PubChem (CID 69359845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).