2-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(4-methylpiperidin-1-yl)ethanone

C22H29N3O — CID 58449967

IUPAC2-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(4-methylpiperidin-1-yl)ethanone
SMILESCc1ccc2c(c1)c1c(n2CC(=O)N2CCC(C)CC2)CN2CCC1C2
InChIInChI=1S/C22H29N3O/c1-15-5-9-24(10-6-15)21(26)14-25-19-4-3-16(2)11-18(19)22-17-7-8-23(12-17)13-20(22)25/h3-4,11,15,17H,5-10,12-14H2,1-2H3
InChIKeyPXHZGWFHVWQGPK-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.51
Rot. Bonds2

About 2-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(4-methylpiperidin-1-yl)ethanone

2-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 58449967) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 2-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID58449967
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name2-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(4-methylpiperidin-1-yl)ethanone
SMILESCc1ccc2c(c1)c1c(n2CC(=O)N2CCC(C)CC2)CN2CCC1C2
InChIInChI=1S/C22H29N3O/c1-15-5-9-24(10-6-15)21(26)14-25-19-4-3-16(2)11-18(19)22-17-7-8-23(12-17)13-20(22)25/h3-4,11,15,17H,5-10,12-14H2,1-2H3
InChIKeyPXHZGWFHVWQGPK-UHFFFAOYSA-N
XLogP3.51
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(4-methylpiperidin-1-yl)ethanone (CID 58449967) is 2-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(4-methylpiperidin-1-yl)ethanone is Cc1ccc2c(c1)c1c(n2CC(=O)N2CCC(C)CC2)CN2CCC1C2.
What is the InChIKey of 2-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is PXHZGWFHVWQGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-15-5-9-24(10-6-15)21(26)14-25-19-4-3-16(2)11-18(19)22-17-7-8-23(12-17)13-20(22)25/h3-4,11,15,17H,5-10,12-14H2,1-2H3.
What are the key properties of 2-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(4-methylpiperidin-1-yl)ethanone?
2-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 351.49 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-9,12-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 58449967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).