3-methyl-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]butan-1-one

C18H23N5O — CID 58395268

IUPAC3-methyl-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C18H23N5O/c1-12(2)9-16(24)22-7-4-13(5-8-22)23-11-21-15-10-20-18-14(17(15)23)3-6-19-18/h3,6,10-13H,4-5,7-9H2,1-2H3,(H,19,20)
InChIKeyKVHFZWVSDBIZOB-UHFFFAOYSA-N
MW325.42 g/mol
LogP3.12
Rot. Bonds3

About 3-methyl-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]butan-1-one

3-methyl-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]butan-1-one (PubChem CID 58395268) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 3-methyl-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]butan-1-one
PubChem CID58395268
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name3-methyl-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C18H23N5O/c1-12(2)9-16(24)22-7-4-13(5-8-22)23-11-21-15-10-20-18-14(17(15)23)3-6-19-18/h3,6,10-13H,4-5,7-9H2,1-2H3,(H,19,20)
InChIKeyKVHFZWVSDBIZOB-UHFFFAOYSA-N
XLogP3.12
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]butan-1-one (CID 58395268) is 3-methyl-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]butan-1-one is CC(C)CC(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 3-methyl-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]butan-1-one?
The InChIKey is KVHFZWVSDBIZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-12(2)9-16(24)22-7-4-13(5-8-22)23-11-21-15-10-20-18-14(17(15)23)3-6-19-18/h3,6,10-13H,4-5,7-9H2,1-2H3,(H,19,20).
What are the key properties of 3-methyl-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]butan-1-one?
3-methyl-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]butan-1-one has a molecular weight of 325.42 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 58395268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).