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

C21H29N5O4 — CID 86649709

IUPACtert-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
SMILESCC(C)(C)OC(=O)NC1CCN(CC2CCn3c(=O)cnc4ccc(=O)n2c43)CC1
InChIInChI=1S/C21H29N5O4/c1-21(2,3)30-20(29)23-14-6-9-24(10-7-14)13-15-8-11-25-18(28)12-22-16-4-5-17(27)26(15)19(16)25/h4-5,12,14-15H,6-11,13H2,1-3H3,(H,23,29)
InChIKeyNIOOANDHBSWTKM-UHFFFAOYSA-N
MW415.49 g/mol
LogP1.49
Rot. Bonds3

About 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

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 (PubChem CID 86649709) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID86649709
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NC1CCN(CC2CCn3c(=O)cnc4ccc(=O)n2c43)CC1
InChIInChI=1S/C21H29N5O4/c1-21(2,3)30-20(29)23-14-6-9-24(10-7-14)13-15-8-11-25-18(28)12-22-16-4-5-17(27)26(15)19(16)25/h4-5,12,14-15H,6-11,13H2,1-3H3,(H,23,29)
InChIKeyNIOOANDHBSWTKM-UHFFFAOYSA-N
XLogP1.49
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-[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
3-(2,5-difluorophenyl)-N-[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]prop-2-enamide
CID 67043924
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-ethyl-7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 86635315
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-(thiiran-2-ylmethyl)piperidin-4-yl]carbamate
CID 86662008
tert-butyl N-(1-quinoxalin-2-ylpiperidin-4-yl)carbamate
CID 71632141
tert-butyl N-[1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 166226334
tert-butyl N-[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 55736744

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC1CCN(CC2CCn3c(=O)cnc4ccc(=O)n2c43)CC1.
What is the InChIKey of 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?
The InChIKey is NIOOANDHBSWTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-21(2,3)30-20(29)23-14-6-9-24(10-7-14)13-15-8-11-25-18(28)12-22-16-4-5-17(27)26(15)19(16)25/h4-5,12,14-15H,6-11,13H2,1-3H3,(H,23,29).
What are the key properties of 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?
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 has a molecular weight of 415.49 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86649709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).