tert-butyl N-[1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl]carbamate

C16H18ClN7O2 — CID 131741444

IUPACtert-butyl N-[1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(c2nc3ncc(Cl)cc3n3cnnc23)C1
InChIInChI=1S/C16H18ClN7O2/c1-16(2,3)26-15(25)20-10-6-23(7-10)13-14-22-19-8-24(14)11-4-9(17)5-18-12(11)21-13/h4-5,8,10H,6-7H2,1-3H3,(H,20,25)
InChIKeySQOKMPPUFBOWNK-UHFFFAOYSA-N
MW375.82 g/mol
LogP2.04
Rot. Bonds2

About tert-butyl N-[1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl]carbamate

tert-butyl N-[1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl]carbamate (PubChem CID 131741444) has the molecular formula C16H18ClN7O2 and a molecular weight of 375.82 g/mol. Its IUPAC name is tert-butyl N-[1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl]carbamate
PubChem CID131741444
Molecular FormulaC16H18ClN7O2
Molecular Weight375.82 g/mol
Exact Mass375.12
IUPAC Nametert-butyl N-[1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(c2nc3ncc(Cl)cc3n3cnnc23)C1
InChIInChI=1S/C16H18ClN7O2/c1-16(2,3)26-15(25)20-10-6-23(7-10)13-14-22-19-8-24(14)11-4-9(17)5-18-12(11)21-13/h4-5,8,10H,6-7H2,1-3H3,(H,20,25)
InChIKeySQOKMPPUFBOWNK-UHFFFAOYSA-N
XLogP2.04
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.82
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl 4-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-1,4-diazepane-1-carboxylate
CID 89477529
4-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-2-methylpiperazine-1-carboxylic acid
CID 89477418
tert-butyl N-[1-(7-chloro-2-hydrazinylpyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl]carbamate
CID 131741443
tert-butyl N-[1-(5-thiophen-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)azetidin-3-yl]carbamate
CID 58446995
tert-butyl N-[(3R)-1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)pyrrolidin-3-yl]-N-methylcarbamate
CID 131741487
[(3R)-1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)pyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate
CID 142769687
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478
1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)-N,N-dimethylazetidin-3-amine
CID 71548406
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783
[1-(12-chloro-2,3,4,5,8,10-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate
CID 142769693
tert-butyl N-[1-[5-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-chloro-3-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 58865216
tert-butyl N-(1-pyrazin-2-ylazetidin-3-yl)carbamate
CID 66570422

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl]carbamate (CID 131741444) is tert-butyl N-[1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(c2nc3ncc(Cl)cc3n3cnnc23)C1.
What is the InChIKey of tert-butyl N-[1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl]carbamate?
The InChIKey is SQOKMPPUFBOWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN7O2/c1-16(2,3)26-15(25)20-10-6-23(7-10)13-14-22-19-8-24(14)11-4-9(17)5-18-12(11)21-13/h4-5,8,10H,6-7H2,1-3H3,(H,20,25).
What are the key properties of tert-butyl N-[1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl]carbamate?
tert-butyl N-[1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl]carbamate has a molecular weight of 375.82 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(12-chloro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl]carbamate is sourced from PubChem (CID 131741444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).