tert-butyl-[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]carbamic acid

C22H32N4O4 — CID 66988816

IUPACtert-butyl-[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]carbamic acid
SMILESCC1CC(=O)N2C[C@@H](CN3CCC(N(C(=O)O)C(C)(C)C)CC3)n3c2c1ccc3=O
InChIInChI=1S/C22H32N4O4/c1-14-11-19(28)24-13-16(25-18(27)6-5-17(14)20(24)25)12-23-9-7-15(8-10-23)26(21(29)30)22(2,3)4/h5-6,14-16H,7-13H2,1-4H3,(H,29,30)/t14?,16-/m1/s1
InChIKeyMRWNJUTUQJMTAJ-BZSJEYESSA-N
MW416.52 g/mol
LogP2.49
Rot. Bonds3

About tert-butyl-[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]carbamic acid

tert-butyl-[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]carbamic acid (PubChem CID 66988816) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is tert-butyl-[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]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[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]carbamic acid
PubChem CID66988816
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Nametert-butyl-[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]carbamic acid
SMILESCC1CC(=O)N2C[C@@H](CN3CCC(N(C(=O)O)C(C)(C)C)CC3)n3c2c1ccc3=O
InChIInChI=1S/C22H32N4O4/c1-14-11-19(28)24-13-16(25-18(27)6-5-17(14)20(24)25)12-23-9-7-15(8-10-23)26(21(29)30)22(2,3)4/h5-6,14-16H,7-13H2,1-4H3,(H,29,30)/t14?,16-/m1/s1
InChIKeyMRWNJUTUQJMTAJ-BZSJEYESSA-N
XLogP2.49
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl-[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]carbamic acid with MolForge

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Related Compounds

1,1-Dimethylethyl (1-{[(2R)-7-methyl-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 58506919
tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]piperidin-4-yl]carbamic acid
CID 66658305
tert-butyl-[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid
CID 66658372
Tert-butyl-[1-[(6,12-dioxo-1,5-diazatricyclo[7.3.1.05,13]trideca-9(13),10-dien-2-yl)methyl]piperidin-4-yl]carbamic acid
CID 66839898
tert-butyl-[1-[[(2R)-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]carbamic acid
CID 66989086
N-[1-tert-butyl-1-[[(2R)-7-methyl-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-1-ium-4-yl]carbamate
CID 67363785
(1R)-1-[(4-Amino-4-methyl-1-piperidinyl)methyl]-1,2,5,6-tetrahydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridine-4,9-dione
CID 68596222
[1-[(5,11-Dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl)methyl]piperidin-4-yl]carbamic acid
CID 68597183
[1-[(5,11-Dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-2-yl)methyl]piperidin-4-yl]carbamic acid
CID 68597416
tert-butyl-[[(2S)-4-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]morpholin-2-yl]methyl]carbamic acid
CID 68597524
[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid
CID 68598287
[1-[[(2R)-5,11-dioxo-1,4-diazatricyclo[6.3.1.04,12]dodeca-8(12),9-dien-2-yl]methyl]-4-methylpiperidin-4-yl]carbamic acid
CID 68600840

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[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]carbamic acid?
The IUPAC name of tert-butyl-[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]carbamic acid (CID 66988816) is tert-butyl-[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]carbamic acid.
What is the SMILES notation for tert-butyl-[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]carbamic acid?
The canonical SMILES for tert-butyl-[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]carbamic acid is CC1CC(=O)N2C[C@@H](CN3CCC(N(C(=O)O)C(C)(C)C)CC3)n3c2c1ccc3=O.
What is the InChIKey of tert-butyl-[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]carbamic acid?
The InChIKey is MRWNJUTUQJMTAJ-BZSJEYESSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-14-11-19(28)24-13-16(25-18(27)6-5-17(14)20(24)25)12-23-9-7-15(8-10-23)26(21(29)30)22(2,3)4/h5-6,14-16H,7-13H2,1-4H3,(H,29,30)/t14?,16-/m1/s1.
What are the key properties of tert-butyl-[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]carbamic acid?
tert-butyl-[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]carbamic acid has a molecular weight of 416.52 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[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]carbamic acid is sourced from PubChem (CID 66988816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).