N-[2-[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]ethyl]acetamide

C20H25N7O — CID 58395107

IUPACN-[2-[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]ethyl]acetamide
SMILESCC(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIInChI=1S/C20H25N7O/c1-14(28)22-9-4-18-25-17-13-24-20-16(3-8-23-20)19(17)27(18)15-5-11-26(12-6-15)10-2-7-21/h3,8,13,15H,2,4-6,9-12H2,1H3,(H,22,28)(H,23,24)
InChIKeyHSLAVUBHRFFYBB-UHFFFAOYSA-N
MW379.47 g/mol
LogP2.14
Rot. Bonds6

About N-[2-[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]ethyl]acetamide

N-[2-[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]ethyl]acetamide (PubChem CID 58395107) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is N-[2-[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]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[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]ethyl]acetamide
PubChem CID58395107
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC NameN-[2-[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]ethyl]acetamide
SMILESCC(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIInChI=1S/C20H25N7O/c1-14(28)22-9-4-18-25-17-13-24-20-16(3-8-23-20)19(17)27(18)15-5-11-26(12-6-15)10-2-7-21/h3,8,13,15H,2,4-6,9-12H2,1H3,(H,22,28)(H,23,24)
InChIKeyHSLAVUBHRFFYBB-UHFFFAOYSA-N
XLogP2.14
TPSA102.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[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]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[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]ethyl]acetamide?
The IUPAC name of N-[2-[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]ethyl]acetamide (CID 58395107) is N-[2-[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]ethyl]acetamide.
What is the SMILES notation for N-[2-[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]ethyl]acetamide?
The canonical SMILES for N-[2-[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]ethyl]acetamide is CC(=O)NCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1.
What is the InChIKey of N-[2-[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]ethyl]acetamide?
The InChIKey is HSLAVUBHRFFYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O/c1-14(28)22-9-4-18-25-17-13-24-20-16(3-8-23-20)19(17)27(18)15-5-11-26(12-6-15)10-2-7-21/h3,8,13,15H,2,4-6,9-12H2,1H3,(H,22,28)(H,23,24).
What are the key properties of N-[2-[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]ethyl]acetamide?
N-[2-[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]ethyl]acetamide has a molecular weight of 379.47 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[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]ethyl]acetamide is sourced from PubChem (CID 58395107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).