[1-(5,7,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl] N-propan-2-ylcarbamate

C18H22N6O2 — CID 137211001

IUPAC[1-(5,7,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OC1CCCN(c2[nH]ncc3cnc4nccc4c23)C1
InChIInChI=1S/C18H22N6O2/c1-11(2)22-18(25)26-13-4-3-7-24(10-13)17-15-12(9-21-23-17)8-20-16-14(15)5-6-19-16/h5-6,8-9,11,13,23H,3-4,7,10H2,1-2H3,(H,22,25)
InChIKeyMCIMRCSYHJKSOA-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.61
Rot. Bonds3

About [1-(5,7,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl] N-propan-2-ylcarbamate

[1-(5,7,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl] N-propan-2-ylcarbamate (PubChem CID 137211001) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is [1-(5,7,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[1-(5,7,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl] N-propan-2-ylcarbamate
PubChem CID137211001
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name[1-(5,7,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OC1CCCN(c2[nH]ncc3cnc4nccc4c23)C1
InChIInChI=1S/C18H22N6O2/c1-11(2)22-18(25)26-13-4-3-7-24(10-13)17-15-12(9-21-23-17)8-20-16-14(15)5-6-19-16/h5-6,8-9,11,13,23H,3-4,7,10H2,1-2H3,(H,22,25)
InChIKeyMCIMRCSYHJKSOA-UHFFFAOYSA-N
XLogP2.61
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-4-yl] N-propan-2-ylcarbamate
CID 137210970
[1-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-yl] N-cyclopropylcarbamate
CID 137211005
[3-(5,7,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl] N-ethylcarbamate
CID 137210999
1-cyano-N-[1-(5,7,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)pyrrolidin-3-yl]methanesulfonamide
CID 137024719
2-cyclopropyl-N-[1-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-yl]propanamide
CID 137121924
1-(11-methyl-5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidine-3-carboxylic acid
CID 136631291
2,2,2-trifluoro-N-[1-(5,7,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl]ethanesulfonamide
CID 140686243
[1-(3H-pyrrolo[2,3-c][2,7]naphthyridin-9-yl)piperidin-3-yl] N-(cyanomethyl)carbamate
CID 130362117
1-cyano-N-[1-(5,7,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-yl]methanesulfonamide
CID 137124785
[3-[3-[(1-methylpyrazolo[5,4-c]pyridin-7-yl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 167293665
1-(5,7,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)-N-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxamide
CID 140686246
1-(5,7,8,10,11-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 140686244

Frequently Asked Questions

What is the IUPAC name of [1-(5,7,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl] N-propan-2-ylcarbamate?
The IUPAC name of [1-(5,7,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl] N-propan-2-ylcarbamate (CID 137211001) is [1-(5,7,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl] N-propan-2-ylcarbamate.
What is the SMILES notation for [1-(5,7,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl] N-propan-2-ylcarbamate?
The canonical SMILES for [1-(5,7,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl] N-propan-2-ylcarbamate is CC(C)NC(=O)OC1CCCN(c2[nH]ncc3cnc4nccc4c23)C1.
What is the InChIKey of [1-(5,7,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl] N-propan-2-ylcarbamate?
The InChIKey is MCIMRCSYHJKSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-11(2)22-18(25)26-13-4-3-7-24(10-13)17-15-12(9-21-23-17)8-20-16-14(15)5-6-19-16/h5-6,8-9,11,13,23H,3-4,7,10H2,1-2H3,(H,22,25).
What are the key properties of [1-(5,7,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl] N-propan-2-ylcarbamate?
[1-(5,7,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl] N-propan-2-ylcarbamate has a molecular weight of 354.41 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5,7,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-3-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 137211001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).