3-[4-(cyanomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide

C23H29N7O — CID 135142727

IUPAC3-[4-(cyanomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide
SMILESCN1CCC(NC(=O)c2nc3cnc4[nH]ccc4c3n2C2CCC(CC#N)CC2)CC1
InChIInChI=1S/C23H29N7O/c1-29-12-8-16(9-13-29)27-23(31)22-28-19-14-26-21-18(7-11-25-21)20(19)30(22)17-4-2-15(3-5-17)6-10-24/h7,11,14-17H,2-6,8-9,12-13H2,1H3,(H,25,26)(H,27,31)
InChIKeyGGOMFXZUBQJRPC-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.38
Rot. Bonds4

About 3-[4-(cyanomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide

3-[4-(cyanomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide (PubChem CID 135142727) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-[4-(cyanomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide.

Molecular Properties

Compound Name3-[4-(cyanomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide
PubChem CID135142727
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC Name3-[4-(cyanomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide
SMILESCN1CCC(NC(=O)c2nc3cnc4[nH]ccc4c3n2C2CCC(CC#N)CC2)CC1
InChIInChI=1S/C23H29N7O/c1-29-12-8-16(9-13-29)27-23(31)22-28-19-14-26-21-18(7-11-25-21)20(19)30(22)17-4-2-15(3-5-17)6-10-24/h7,11,14-17H,2-6,8-9,12-13H2,1H3,(H,25,26)(H,27,31)
InChIKeyGGOMFXZUBQJRPC-UHFFFAOYSA-N
XLogP3.38
TPSA102.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[4-(cyanomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyanomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide?
The IUPAC name of 3-[4-(cyanomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide (CID 135142727) is 3-[4-(cyanomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide.
What is the SMILES notation for 3-[4-(cyanomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide?
The canonical SMILES for 3-[4-(cyanomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide is CN1CCC(NC(=O)c2nc3cnc4[nH]ccc4c3n2C2CCC(CC#N)CC2)CC1.
What is the InChIKey of 3-[4-(cyanomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide?
The InChIKey is GGOMFXZUBQJRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O/c1-29-12-8-16(9-13-29)27-23(31)22-28-19-14-26-21-18(7-11-25-21)20(19)30(22)17-4-2-15(3-5-17)6-10-24/h7,11,14-17H,2-6,8-9,12-13H2,1H3,(H,25,26)(H,27,31).
What are the key properties of 3-[4-(cyanomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide?
3-[4-(cyanomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyanomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide is sourced from PubChem (CID 135142727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).