ethane;4-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)morpholine;N-pyrazin-2-ylformamide

About ethane;4-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)morpholine;N-pyrazin-2-ylformamide

ethane;4-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)morpholine;N-pyrazin-2-ylformamide (PubChem CID 145083593) has the molecular formula C21H31N7O2 and a molecular weight of 413.53 g/mol. Its IUPAC name is ethane;4-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)morpholine;N-pyrazin-2-ylformamide.

Molecular Properties

Compound Name	ethane;4-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)morpholine;N-pyrazin-2-ylformamide
PubChem CID	145083593
Molecular Formula	C21H31N7O2
Molecular Weight	413.53 g/mol
Exact Mass	413.25
IUPAC Name	ethane;4-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)morpholine;N-pyrazin-2-ylformamide
SMILES	CC.CN1c2nc(N3CCOCC3)ccc2N2CCC1C2.O=CNc1cnccn1
InChI	InChI=1S/C14H20N4O.C5H5N3O.C2H6/c1-16-11-4-5-18(10-11)12-2-3-13(15-14(12)16)17-6-8-19-9-7-17;9-4-8-5-3-6-1-2-7-5;1-2/h2-3,11H,4-10H2,1H3;1-4H,(H,7,8,9);1-2H3
InChIKey	MHKURTKKUXYBLZ-UHFFFAOYSA-N
XLogP	2.02
TPSA	86.72 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	3
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.53
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethane;4-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)morpholine;N-pyrazin-2-ylformamide?

The IUPAC name of ethane;4-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)morpholine;N-pyrazin-2-ylformamide (CID 145083593) is ethane;4-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)morpholine;N-pyrazin-2-ylformamide.

What is the SMILES notation for ethane;4-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)morpholine;N-pyrazin-2-ylformamide?

The canonical SMILES for ethane;4-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)morpholine;N-pyrazin-2-ylformamide is CC.CN1c2nc(N3CCOCC3)ccc2N2CCC1C2.O=CNc1cnccn1.

What is the InChIKey of ethane;4-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)morpholine;N-pyrazin-2-ylformamide?

The InChIKey is MHKURTKKUXYBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O.C5H5N3O.C2H6/c1-16-11-4-5-18(10-11)12-2-3-13(15-14(12)16)17-6-8-19-9-7-17;9-4-8-5-3-6-1-2-7-5;1-2/h2-3,11H,4-10H2,1H3;1-4H,(H,7,8,9);1-2H3.

What are the key properties of ethane;4-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)morpholine;N-pyrazin-2-ylformamide?

ethane;4-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)morpholine;N-pyrazin-2-ylformamide has a molecular weight of 413.53 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)morpholine;N-pyrazin-2-ylformamide is sourced from PubChem (CID 145083593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).