tert-butyl N-[1-[(6-chloro-12-oxo-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl)methyl]piperidin-4-yl]carbamate

C21H27ClN4O4 — CID 86640652

IUPACtert-butyl N-[1-[(6-chloro-12-oxo-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl)methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC2COc3c(Cl)ccc4ncc(=O)n2c34)CC1
InChIInChI=1S/C21H27ClN4O4/c1-21(2,3)30-20(28)24-13-6-8-25(9-7-13)11-14-12-29-19-15(22)4-5-16-18(19)26(14)17(27)10-23-16/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,24,28)
InChIKeyWOBBNKZVFGEUJE-UHFFFAOYSA-N
MW434.92 g/mol
LogP2.97
Rot. Bonds3

About tert-butyl N-[1-[(6-chloro-12-oxo-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl)methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(6-chloro-12-oxo-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl)methyl]piperidin-4-yl]carbamate (PubChem CID 86640652) has the molecular formula C21H27ClN4O4 and a molecular weight of 434.92 g/mol. Its IUPAC name is tert-butyl N-[1-[(6-chloro-12-oxo-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl)methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(6-chloro-12-oxo-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl)methyl]piperidin-4-yl]carbamate
PubChem CID86640652
Molecular FormulaC21H27ClN4O4
Molecular Weight434.92 g/mol
Exact Mass434.17
IUPAC Nametert-butyl N-[1-[(6-chloro-12-oxo-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl)methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC2COc3c(Cl)ccc4ncc(=O)n2c34)CC1
InChIInChI=1S/C21H27ClN4O4/c1-21(2,3)30-20(28)24-13-6-8-25(9-7-13)11-14-12-29-19-15(22)4-5-16-18(19)26(14)17(27)10-23-16/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,24,28)
InChIKeyWOBBNKZVFGEUJE-UHFFFAOYSA-N
XLogP2.97
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[(6-chloro-12-oxo-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl)methyl]piperidin-4-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]piperidin-4-yl]carbamate;methyl [(2S)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methanesulfonate
CID 87545560
tert-butyl N-[(3R,4S)-1-[[(2R)-6-fluoro-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-2-yl]methyl]-3-hydroxypiperidin-4-yl]carbamate
CID 86640637
tert-butyl N-[1-[(2,8-dioxo-1,4,9-triazatricyclo[7.3.1.05,13]trideca-3,5(13),6-trien-10-yl)methyl]piperidin-4-yl]carbamate
CID 86649709
tert-butyl N-[1-[2-(8-ethyl-7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 86635315
tert-butyl N-[1-[(5-fluoro-3-hydroxy-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methyl]piperidin-4-yl]carbamate
CID 86628366
tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate
CID 53255882
tert-butyl N-[1-(oxiran-2-ylmethyl)piperidin-4-yl]carbamate
CID 87133691
tert-butyl N-[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 55736744
tert-butyl N-[1-(3-chloroquinolin-4-yl)piperidin-4-yl]carbamate
CID 139326760
tert-butyl N-[1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperidin-4-yl]carbamate
CID 177057152
tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
CID 71629138
tert-butyl N-[4-[(6-fluoro-4-methyl-3-oxoquinoxalin-5-yl)oxymethyl]cyclohexyl]carbamate
CID 91339553

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(6-chloro-12-oxo-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl)methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(6-chloro-12-oxo-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl)methyl]piperidin-4-yl]carbamate (CID 86640652) is tert-butyl N-[1-[(6-chloro-12-oxo-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl)methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(6-chloro-12-oxo-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl)methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(6-chloro-12-oxo-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl)methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CC2COc3c(Cl)ccc4ncc(=O)n2c34)CC1.
What is the InChIKey of tert-butyl N-[1-[(6-chloro-12-oxo-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl)methyl]piperidin-4-yl]carbamate?
The InChIKey is WOBBNKZVFGEUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O4/c1-21(2,3)30-20(28)24-13-6-8-25(9-7-13)11-14-12-29-19-15(22)4-5-16-18(19)26(14)17(27)10-23-16/h4-5,10,13-14H,6-9,11-12H2,1-3H3,(H,24,28).
What are the key properties of tert-butyl N-[1-[(6-chloro-12-oxo-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl)methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(6-chloro-12-oxo-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl)methyl]piperidin-4-yl]carbamate has a molecular weight of 434.92 g/mol, XLogP of 2.97, 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-[(6-chloro-12-oxo-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-2-yl)methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 86640652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).