4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile

C20H19N5O2 — CID 163210465

IUPAC4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(n2c(-c3ccc(CO)o3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C20H19N5O2/c21-9-12-1-3-13(4-2-12)25-18-15-7-8-22-19(15)23-10-16(18)24-20(25)17-6-5-14(11-26)27-17/h5-8,10,12-13,26H,1-4,11H2,(H,22,23)
InChIKeyWVLOPOJHGRXSHU-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.92
Rot. Bonds3

About 4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile

4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile (PubChem CID 163210465) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile
PubChem CID163210465
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(n2c(-c3ccc(CO)o3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C20H19N5O2/c21-9-12-1-3-13(4-2-12)25-18-15-7-8-22-19(15)23-10-16(18)24-20(25)17-6-5-14(11-26)27-17/h5-8,10,12-13,26H,1-4,11H2,(H,22,23)
InChIKeyWVLOPOJHGRXSHU-UHFFFAOYSA-N
XLogP3.92
TPSA103.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile (CID 163210465) is 4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile is N#CC1CCC(n2c(-c3ccc(CO)o3)nc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile?
The InChIKey is WVLOPOJHGRXSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c21-9-12-1-3-13(4-2-12)25-18-15-7-8-22-19(15)23-10-16(18)24-20(25)17-6-5-14(11-26)27-17/h5-8,10,12-13,26H,1-4,11H2,(H,22,23).
What are the key properties of 4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile?
4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile has a molecular weight of 361.41 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 163210465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).