3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

C31H29N5O3 — CID 71826222

IUPAC3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
SMILESCOc1ccc(N2CCN(C(=O)Cn3c4c(c5ccccc53)CCn3c-4nc4ccccc4c3=O)CC2)cc1
InChIInChI=1S/C31H29N5O3/c1-39-22-12-10-21(11-13-22)33-16-18-34(19-17-33)28(37)20-36-27-9-5-3-6-23(27)24-14-15-35-30(29(24)36)32-26-8-4-2-7-25(26)31(35)38/h2-13H,14-20H2,1H3
InChIKeyWRMGCMCACMDTQA-UHFFFAOYSA-N
MW519.61 g/mol
LogP3.93
Rot. Bonds4

About 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one (PubChem CID 71826222) has the molecular formula C31H29N5O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one.

Molecular Properties

Compound Name3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
PubChem CID71826222
Molecular FormulaC31H29N5O3
Molecular Weight519.61 g/mol
Exact Mass519.23
IUPAC Name3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
SMILESCOc1ccc(N2CCN(C(=O)Cn3c4c(c5ccccc53)CCn3c-4nc4ccccc4c3=O)CC2)cc1
InChIInChI=1S/C31H29N5O3/c1-39-22-12-10-21(11-13-22)33-16-18-34(19-17-33)28(37)20-36-27-9-5-3-6-23(27)24-14-15-35-30(29(24)36)32-26-8-4-2-7-25(26)31(35)38/h2-13H,14-20H2,1H3
InChIKeyWRMGCMCACMDTQA-UHFFFAOYSA-N
XLogP3.93
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

10-[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]acridin-9-one
CID 55918166
N-[(3,4-dimethoxyphenyl)methyl]-2-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl)acetamide
CID 71825727
2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one
CID 5015961
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]cinnolin-4-one
CID 8969458
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-propylbenzimidazol-2-one
CID 18089247
3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
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[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2672640
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-methylquinazolin-4-one
CID 51046856
2-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 45030837
2-[2-(4-methoxyphenyl)benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 17001389
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide
CID 3236169
1-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-3-methylquinoxalin-2-one
CID 46324692

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one?
The IUPAC name of 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one (CID 71826222) is 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one.
What is the SMILES notation for 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one?
The canonical SMILES for 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one is COc1ccc(N2CCN(C(=O)Cn3c4c(c5ccccc53)CCn3c-4nc4ccccc4c3=O)CC2)cc1.
What is the InChIKey of 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one?
The InChIKey is WRMGCMCACMDTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O3/c1-39-22-12-10-21(11-13-22)33-16-18-34(19-17-33)28(37)20-36-27-9-5-3-6-23(27)24-14-15-35-30(29(24)36)32-26-8-4-2-7-25(26)31(35)38/h2-13H,14-20H2,1H3.
What are the key properties of 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one?
3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one has a molecular weight of 519.61 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one is sourced from PubChem (CID 71826222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).