tert-butyl-[1-[(11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid

C21H28N4O3 — CID 68689436

IUPACtert-butyl-[1-[(11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(CC2Cn3c(=O)ccc4nccc2c43)CC1
InChIInChI=1S/C21H28N4O3/c1-21(2,3)25(20(27)28)15-7-10-23(11-8-15)12-14-13-24-18(26)5-4-17-19(24)16(14)6-9-22-17/h4-6,9,14-15H,7-8,10-13H2,1-3H3,(H,27,28)
InChIKeyUCKFXUXENDKZNQ-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.74
Rot. Bonds3

About tert-butyl-[1-[(11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid

tert-butyl-[1-[(11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid (PubChem CID 68689436) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl-[1-[(11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[(11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid
PubChem CID68689436
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Nametert-butyl-[1-[(11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(CC2Cn3c(=O)ccc4nccc2c43)CC1
InChIInChI=1S/C21H28N4O3/c1-21(2,3)25(20(27)28)15-7-10-23(11-8-15)12-14-13-24-18(26)5-4-17-19(24)16(14)6-9-22-17/h4-6,9,14-15H,7-8,10-13H2,1-3H3,(H,27,28)
InChIKeyUCKFXUXENDKZNQ-UHFFFAOYSA-N
XLogP2.74
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl-[1-[(11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid 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

3-[(4-aminopiperidin-1-yl)methyl]-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 68684957
tert-butyl-[1-[(5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid
CID 68597585
tert-butyl-[1-[(2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-5(13),6-dien-12-yl)methyl]piperidin-4-yl]carbamic acid
CID 66839860
[1-[(5-cyano-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid
CID 67548902
tert-butyl-[1-[(2S)-2-hydroxy-4-(3-methoxy-6-oxopyrido[2,3-b]pyrazin-5-yl)butyl]piperidin-4-yl]carbamic acid
CID 66839927
tert-butyl-[1-[2-(7-chloro-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid
CID 86652542
tert-butyl-[1-[2-(6-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamic acid
CID 66773432
tert-butyl-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]carbamic acid
CID 87400889
tert-butyl-[1-[3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-yl]carbamic acid
CID 66773409
tert-butyl-[1-[2-(7-methoxy-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid
CID 66774842
tert-butyl-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]carbamic acid
CID 155168237
tert-butyl-(1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl)carbamic acid
CID 121349537

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[(11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[(11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid (CID 68689436) is tert-butyl-[1-[(11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[(11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[(11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCN(CC2Cn3c(=O)ccc4nccc2c43)CC1.
What is the InChIKey of tert-butyl-[1-[(11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid?
The InChIKey is UCKFXUXENDKZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-21(2,3)25(20(27)28)15-7-10-23(11-8-15)12-14-13-24-18(26)5-4-17-19(24)16(14)6-9-22-17/h4-6,9,14-15H,7-8,10-13H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl-[1-[(11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid?
tert-butyl-[1-[(11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid has a molecular weight of 384.48 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[(11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 68689436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).