ethyl N-[[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate

C20H25N7O2 — CID 67352386

IUPACethyl N-[[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate
SMILESCCOC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIInChI=1S/C20H25N7O2/c1-2-29-20(28)24-13-17-25-16-12-23-19-15(4-8-22-19)18(16)27(17)14-5-10-26(11-6-14)9-3-7-21/h4,8,12,14H,2-3,5-6,9-11,13H2,1H3,(H,22,23)(H,24,28)
InChIKeyKBCYHNNFEYIPGS-UHFFFAOYSA-N
MW395.47 g/mol
LogP2.71
Rot. Bonds6

About ethyl N-[[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate

ethyl N-[[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate (PubChem CID 67352386) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is ethyl N-[[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate
PubChem CID67352386
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Nameethyl N-[[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate
SMILESCCOC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIInChI=1S/C20H25N7O2/c1-2-29-20(28)24-13-17-25-16-12-23-19-15(4-8-22-19)18(16)27(17)14-5-10-26(11-6-14)9-3-7-21/h4,8,12,14H,2-3,5-6,9-11,13H2,1H3,(H,22,23)(H,24,28)
InChIKeyKBCYHNNFEYIPGS-UHFFFAOYSA-N
XLogP2.71
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl N-[[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate with MolForge

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Related Compounds

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CID 58394837
CID 58394837
CID 58395078
CID 58395078
CID 58395283
CID 58395283
CID 46216378
CID 46216378
CID 60148794
CID 60148794
CID 60148924
CID 60148924
CID 89915073
CID 89915073
CID 24825710
CID 24825710
CID 53341544
CID 53341544

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate?
The IUPAC name of ethyl N-[[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate (CID 67352386) is ethyl N-[[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate?
The canonical SMILES for ethyl N-[[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate is CCOC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1.
What is the InChIKey of ethyl N-[[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate?
The InChIKey is KBCYHNNFEYIPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-2-29-20(28)24-13-17-25-16-12-23-19-15(4-8-22-19)18(16)27(17)14-5-10-26(11-6-14)9-3-7-21/h4,8,12,14H,2-3,5-6,9-11,13H2,1H3,(H,22,23)(H,24,28).
What are the key properties of ethyl N-[[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate?
ethyl N-[[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate has a molecular weight of 395.47 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[3-[1-(2-cyanoethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]carbamate is sourced from PubChem (CID 67352386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).