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]acetamide

C19H23N7O — CID 67352101

IUPACN-[[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]acetamide
SMILESCC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIInChI=1S/C19H23N7O/c1-13(27)22-12-17-24-16-11-23-19-15(3-7-21-19)18(16)26(17)14-4-9-25(10-5-14)8-2-6-20/h3,7,11,14H,2,4-5,8-10,12H2,1H3,(H,21,23)(H,22,27)
InChIKeyUTZZUPODPHWAMC-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.10
Rot. Bonds5

About 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]acetamide

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]acetamide (PubChem CID 67352101) has the molecular formula C19H23N7O and a molecular weight of 365.44 g/mol. Its IUPAC name is 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]acetamide.

Molecular Properties

Compound NameN-[[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]acetamide
PubChem CID67352101
Molecular FormulaC19H23N7O
Molecular Weight365.44 g/mol
Exact Mass365.20
IUPAC NameN-[[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]acetamide
SMILESCC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIInChI=1S/C19H23N7O/c1-13(27)22-12-17-24-16-11-23-19-15(3-7-21-19)18(16)26(17)14-4-9-25(10-5-14)8-2-6-20/h3,7,11,14H,2,4-5,8-10,12H2,1H3,(H,21,23)(H,22,27)
InChIKeyUTZZUPODPHWAMC-UHFFFAOYSA-N
XLogP2.10
TPSA102.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]acetamide?
The IUPAC name of 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]acetamide (CID 67352101) is 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]acetamide.
What is the SMILES notation for 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]acetamide?
The canonical SMILES for 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]acetamide is CC(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1.
What is the InChIKey of 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]acetamide?
The InChIKey is UTZZUPODPHWAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O/c1-13(27)22-12-17-24-16-11-23-19-15(3-7-21-19)18(16)26(17)14-4-9-25(10-5-14)8-2-6-20/h3,7,11,14H,2,4-5,8-10,12H2,1H3,(H,21,23)(H,22,27).
What are the key properties of 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]acetamide?
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]acetamide has a molecular weight of 365.44 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]acetamide is sourced from PubChem (CID 67352101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).