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

C22H30N4O4 — CID 66989086

IUPACtert-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
SMILESCc1cc(=O)n2c3c1ccc(=O)n3[C@H](CN1CCC(N(C(=O)O)C(C)(C)C)CC1)C2
InChIInChI=1S/C22H30N4O4/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/h5-6,11,15-16H,7-10,12-13H2,1-4H3,(H,29,30)/t16-/m1/s1
InChIKeyYFJDWELERXWYSU-MRXNPFEDSA-N
MW414.51 g/mol
LogP2.27
Rot. Bonds3

About 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

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 (PubChem CID 66989086) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID66989086
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Nametert-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
SMILESCc1cc(=O)n2c3c1ccc(=O)n3[C@H](CN1CCC(N(C(=O)O)C(C)(C)C)CC1)C2
InChIInChI=1S/C22H30N4O4/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/h5-6,11,15-16H,7-10,12-13H2,1-4H3,(H,29,30)/t16-/m1/s1
InChIKeyYFJDWELERXWYSU-MRXNPFEDSA-N
XLogP2.27
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

1-[(4-Amino-1-piperidinyl)methyl]-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridine-4,9-dione
CID 58001722
(1R)-1-[(4-amino-1-piperidinyl)methyl]-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridine-4,9-dione
CID 58001796
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
(1R)-1-[(4-amino-1-piperidinyl)methyl]-6-methyl-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridine-4,9-dione
CID 58506925
Tert-butyl-[1-[(5,11-dioxo-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-3-yl)methyl]piperidin-4-yl]carbamic acid
CID 66658130
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-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-2-yl]methyl]piperidin-4-yl]carbamic acid
CID 66658353
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-7,9(13),10-trien-2-yl)methyl]piperidin-4-yl]carbamic acid
CID 66839770
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-8(12),9-dien-2-yl]methyl]piperidin-4-yl]carbamic acid
CID 66988816
(1R)-1-[(4-amino-1-piperidinyl)methyl]-6-methyl-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridine-4,9-dione dihydrochloride
CID 66989027

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-6,8(12),9-trien-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-6,8(12),9-trien-2-yl]methyl]piperidin-4-yl]carbamic acid (CID 66989086) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(=O)n2c3c1ccc(=O)n3[C@H](CN1CCC(N(C(=O)O)C(C)(C)C)CC1)C2.
What is the InChIKey of 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?
The InChIKey is YFJDWELERXWYSU-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H30N4O4/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/h5-6,11,15-16H,7-10,12-13H2,1-4H3,(H,29,30)/t16-/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-6,8(12),9-trien-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-6,8(12),9-trien-2-yl]methyl]piperidin-4-yl]carbamic acid has a molecular weight of 414.51 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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-6,8(12),9-trien-2-yl]methyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 66989086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).