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

C18H23N5O — CID 58395280

IUPAC2-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]propanamide
SMILESCC(C)C(=O)NC1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C18H23N5O/c1-11(2)18(24)22-12-3-5-13(6-4-12)23-10-21-15-9-20-17-14(16(15)23)7-8-19-17/h7-13H,3-6H2,1-2H3,(H,19,20)(H,22,24)
InChIKeyFOURWUKVPBQWMJ-UHFFFAOYSA-N
MW325.42 g/mol
LogP3.17
Rot. Bonds3

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

2-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]propanamide (PubChem CID 58395280) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]propanamide
PubChem CID58395280
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name2-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]propanamide
SMILESCC(C)C(=O)NC1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C18H23N5O/c1-11(2)18(24)22-12-3-5-13(6-4-12)23-10-21-15-9-20-17-14(16(15)23)7-8-19-17/h7-13H,3-6H2,1-2H3,(H,19,20)(H,22,24)
InChIKeyFOURWUKVPBQWMJ-UHFFFAOYSA-N
XLogP3.17
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]propanamide?
The IUPAC name of 2-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]propanamide (CID 58395280) is 2-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]propanamide.
What is the SMILES notation for 2-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]propanamide?
The canonical SMILES for 2-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]propanamide is CC(C)C(=O)NC1CCC(n2cnc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 2-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]propanamide?
The InChIKey is FOURWUKVPBQWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-11(2)18(24)22-12-3-5-13(6-4-12)23-10-21-15-9-20-17-14(16(15)23)7-8-19-17/h7-13H,3-6H2,1-2H3,(H,19,20)(H,22,24).
What are the key properties of 2-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]propanamide?
2-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]propanamide has a molecular weight of 325.42 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]propanamide is sourced from PubChem (CID 58395280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).