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

C22H30N4O4 — CID 76807628

IUPACtert-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
SMILESCc1cc(=O)n2c3c1ccc(=O)n3C(CN1CCC(NC(=O)OC(C)(C)C)CC1)C2
InChIInChI=1S/C22H30N4O4/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/h5-6,11,15-16H,7-10,12-13H2,1-4H3,(H,23,29)
InChIKeyLQSIGRLJBXPMQO-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.02
Rot. Bonds3

About 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

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 (PubChem CID 76807628) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID76807628
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Nametert-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
SMILESCc1cc(=O)n2c3c1ccc(=O)n3C(CN1CCC(NC(=O)OC(C)(C)C)CC1)C2
InChIInChI=1S/C22H30N4O4/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/h5-6,11,15-16H,7-10,12-13H2,1-4H3,(H,23,29)
InChIKeyLQSIGRLJBXPMQO-UHFFFAOYSA-N
XLogP2.02
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

tert-butyl (1-((3,8-dioxo-1,2-dihydro-3H,8H-2a,5,8a-triazaacenaphthylen-2-yl)methyl)piperidin-4-yl)carbamate
CID 86636840
3-[[4-[[(E,2E)-2-ethylidene-4-fluoro-5-methylidenehept-3-enyl]amino]piperidin-1-yl]methyl]-11-methylidene-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-trien-5-one
CID 143896377
1-[(4-Amino-1-piperidinyl)methyl]-1,2-dihydro-4H,9H-imidazo[1,2,3-ij]-1,8-naphthyridine-4,9-dione
CID 58001722
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
(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-[(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-{[(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
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
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(=O)n2c3c1ccc(=O)n3C(CN1CCC(NC(=O)OC(C)(C)C)CC1)C2.
What is the InChIKey of 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?
The InChIKey is LQSIGRLJBXPMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/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/h5-6,11,15-16H,7-10,12-13H2,1-4H3,(H,23,29).
What are the key properties of 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?
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 has a molecular weight of 414.51 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 76807628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).