N-[(5-methylfuran-2-yl)methyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide

C20H22N6O2 — CID 136980351

IUPACN-[(5-methylfuran-2-yl)methyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide
SMILESCc1ccc(CNC(=O)C2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)o1
InChIInChI=1S/C20H22N6O2/c1-12-2-7-15(28-12)10-22-20(27)14-5-3-13(4-6-14)17-18-16-8-9-21-19(16)23-11-26(18)25-24-17/h2,7-9,11,13-14,21H,3-6,10H2,1H3,(H,22,27)
InChIKeyVQAUVYOEFWMMMX-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.10
Rot. Bonds4

About N-[(5-methylfuran-2-yl)methyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide

N-[(5-methylfuran-2-yl)methyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide (PubChem CID 136980351) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide
PubChem CID136980351
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide
SMILESCc1ccc(CNC(=O)C2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)o1
InChIInChI=1S/C20H22N6O2/c1-12-2-7-15(28-12)10-22-20(27)14-5-3-13(4-6-14)17-18-16-8-9-21-19(16)23-11-26(18)25-24-17/h2,7-9,11,13-14,21H,3-6,10H2,1H3,(H,22,27)
InChIKeyVQAUVYOEFWMMMX-UHFFFAOYSA-N
XLogP3.10
TPSA101.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(5-methylfuran-2-yl)methyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide (CID 136980351) is N-[(5-methylfuran-2-yl)methyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide is Cc1ccc(CNC(=O)C2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)o1.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide?
The InChIKey is VQAUVYOEFWMMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-12-2-7-15(28-12)10-22-20(27)14-5-3-13(4-6-14)17-18-16-8-9-21-19(16)23-11-26(18)25-24-17/h2,7-9,11,13-14,21H,3-6,10H2,1H3,(H,22,27).
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide?
N-[(5-methylfuran-2-yl)methyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide has a molecular weight of 378.44 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylfuran-2-yl)methyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 136980351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).