N-(2-cyanoethyl)-2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide

C21H23N7O — CID 134611545

IUPACN-(2-cyanoethyl)-2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide
SMILESN#CCCNC(=O)Cc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1
InChIInChI=1S/C21H23N7O/c22-8-1-10-24-19(29)12-18-27-17-13-26-21-16(7-11-25-21)20(17)28(18)15-4-2-14(3-5-15)6-9-23/h7,11,13-15H,1-6,10,12H2,(H,24,29)(H,25,26)
InChIKeyDZYJQAKCPQYEKD-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.13
Rot. Bonds6

About N-(2-cyanoethyl)-2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide

N-(2-cyanoethyl)-2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide (PubChem CID 134611545) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide
PubChem CID134611545
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC NameN-(2-cyanoethyl)-2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide
SMILESN#CCCNC(=O)Cc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1
InChIInChI=1S/C21H23N7O/c22-8-1-10-24-19(29)12-18-27-17-13-26-21-16(7-11-25-21)20(17)28(18)15-4-2-14(3-5-15)6-9-23/h7,11,13-15H,1-6,10,12H2,(H,24,29)(H,25,26)
InChIKeyDZYJQAKCPQYEKD-UHFFFAOYSA-N
XLogP3.13
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(2-cyanoethyl)-2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide (CID 134611545) is N-(2-cyanoethyl)-2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide is N#CCCNC(=O)Cc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1.
What is the InChIKey of N-(2-cyanoethyl)-2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide?
The InChIKey is DZYJQAKCPQYEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c22-8-1-10-24-19(29)12-18-27-17-13-26-21-16(7-11-25-21)20(17)28(18)15-4-2-14(3-5-15)6-9-23/h7,11,13-15H,1-6,10,12H2,(H,24,29)(H,25,26).
What are the key properties of N-(2-cyanoethyl)-2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide?
N-(2-cyanoethyl)-2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide has a molecular weight of 389.46 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide is sourced from PubChem (CID 134611545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).