tert-butyl N-[1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamate

C22H32N4O4 — CID 58506919

IUPACtert-butyl N-[1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamate
SMILESCC1CC(=O)N2C[C@@H](CN3CCC(NC(=O)OC(C)(C)C)CC3)n3c2c1ccc3=O
InChIInChI=1S/C22H32N4O4/c1-14-11-19(28)25-13-16(26-18(27)6-5-17(14)20(25)26)12-24-9-7-15(8-10-24)23-21(29)30-22(2,3)4/h5-6,14-16H,7-13H2,1-4H3,(H,23,29)/t14?,16-/m1/s1
InChIKeyWKWHVUWTDGMSER-BZSJEYESSA-N
MW416.52 g/mol
LogP2.23
Rot. Bonds3

About tert-butyl N-[1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamate (PubChem CID 58506919) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamate
PubChem CID58506919
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Nametert-butyl N-[1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamate
SMILESCC1CC(=O)N2C[C@@H](CN3CCC(NC(=O)OC(C)(C)C)CC3)n3c2c1ccc3=O
InChIInChI=1S/C22H32N4O4/c1-14-11-19(28)25-13-16(26-18(27)6-5-17(14)20(25)26)12-24-9-7-15(8-10-24)23-21(29)30-22(2,3)4/h5-6,14-16H,7-13H2,1-4H3,(H,23,29)/t14?,16-/m1/s1
InChIKeyWKWHVUWTDGMSER-BZSJEYESSA-N
XLogP2.23
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-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-[1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamate (CID 58506919) is tert-butyl N-[1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamate is CC1CC(=O)N2C[C@@H](CN3CCC(NC(=O)OC(C)(C)C)CC3)n3c2c1ccc3=O.
What is the InChIKey of tert-butyl N-[1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamate?
The InChIKey is WKWHVUWTDGMSER-BZSJEYESSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-14-11-19(28)25-13-16(26-18(27)6-5-17(14)20(25)26)12-24-9-7-15(8-10-24)23-21(29)30-22(2,3)4/h5-6,14-16H,7-13H2,1-4H3,(H,23,29)/t14?,16-/m1/s1.
What are the key properties of tert-butyl N-[1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamate has a molecular weight of 416.52 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 58506919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).