1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(2-phenylethyl)piperazin-2-one

C26H30N4O — CID 58092191

IUPAC1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(2-phenylethyl)piperazin-2-one
SMILESCn1c2c(c3ccc(N4CCN(CCc5ccccc5)CC4=O)cc31)C1CCC(C2)N1
InChIInChI=1S/C26H30N4O/c1-28-23-16-20(8-9-21(23)26-22-10-7-19(27-22)15-24(26)28)30-14-13-29(17-25(30)31)12-11-18-5-3-2-4-6-18/h2-6,8-9,16,19,22,27H,7,10-15,17H2,1H3
InChIKeyJXBCIEBMTZBYLB-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.42
Rot. Bonds4

About 1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(2-phenylethyl)piperazin-2-one

1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(2-phenylethyl)piperazin-2-one (PubChem CID 58092191) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(2-phenylethyl)piperazin-2-one.

Molecular Properties

Compound Name1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(2-phenylethyl)piperazin-2-one
PubChem CID58092191
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(2-phenylethyl)piperazin-2-one
SMILESCn1c2c(c3ccc(N4CCN(CCc5ccccc5)CC4=O)cc31)C1CCC(C2)N1
InChIInChI=1S/C26H30N4O/c1-28-23-16-20(8-9-21(23)26-22-10-7-19(27-22)15-24(26)28)30-14-13-29(17-25(30)31)12-11-18-5-3-2-4-6-18/h2-6,8-9,16,19,22,27H,7,10-15,17H2,1H3
InChIKeyJXBCIEBMTZBYLB-UHFFFAOYSA-N
XLogP3.42
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(2-phenylethyl)piperazin-2-one?
The IUPAC name of 1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(2-phenylethyl)piperazin-2-one (CID 58092191) is 1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(2-phenylethyl)piperazin-2-one.
What is the SMILES notation for 1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(2-phenylethyl)piperazin-2-one?
The canonical SMILES for 1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(2-phenylethyl)piperazin-2-one is Cn1c2c(c3ccc(N4CCN(CCc5ccccc5)CC4=O)cc31)C1CCC(C2)N1.
What is the InChIKey of 1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(2-phenylethyl)piperazin-2-one?
The InChIKey is JXBCIEBMTZBYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O/c1-28-23-16-20(8-9-21(23)26-22-10-7-19(27-22)15-24(26)28)30-14-13-29(17-25(30)31)12-11-18-5-3-2-4-6-18/h2-6,8-9,16,19,22,27H,7,10-15,17H2,1H3.
What are the key properties of 1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(2-phenylethyl)piperazin-2-one?
1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(2-phenylethyl)piperazin-2-one has a molecular weight of 414.55 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(2-phenylethyl)piperazin-2-one is sourced from PubChem (CID 58092191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).