10-(4-methoxyphenyl)-12-(piperazin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C20H22N6O — CID 67363526

IUPAC10-(4-methoxyphenyl)-12-(piperazin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCOc1ccc(-c2nc(CN3CCNCC3)n3c2cnc2[nH]ccc23)cc1
InChIInChI=1S/C20H22N6O/c1-27-15-4-2-14(3-5-15)19-17-12-23-20-16(6-7-22-20)26(17)18(24-19)13-25-10-8-21-9-11-25/h2-7,12,21-22H,8-11,13H2,1H3
InChIKeyVUWPVMIDPWDDFP-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.29
Rot. Bonds4

About 10-(4-methoxyphenyl)-12-(piperazin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

10-(4-methoxyphenyl)-12-(piperazin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 67363526) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 10-(4-methoxyphenyl)-12-(piperazin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name10-(4-methoxyphenyl)-12-(piperazin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID67363526
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name10-(4-methoxyphenyl)-12-(piperazin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCOc1ccc(-c2nc(CN3CCNCC3)n3c2cnc2[nH]ccc23)cc1
InChIInChI=1S/C20H22N6O/c1-27-15-4-2-14(3-5-15)19-17-12-23-20-16(6-7-22-20)26(17)18(24-19)13-25-10-8-21-9-11-25/h2-7,12,21-22H,8-11,13H2,1H3
InChIKeyVUWPVMIDPWDDFP-UHFFFAOYSA-N
XLogP2.29
TPSA70.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 10-(4-methoxyphenyl)-12-(piperazin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-methoxyphenyl)-12-(piperazin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 10-(4-methoxyphenyl)-12-(piperazin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 67363526) is 10-(4-methoxyphenyl)-12-(piperazin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 10-(4-methoxyphenyl)-12-(piperazin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 10-(4-methoxyphenyl)-12-(piperazin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is COc1ccc(-c2nc(CN3CCNCC3)n3c2cnc2[nH]ccc23)cc1.
What is the InChIKey of 10-(4-methoxyphenyl)-12-(piperazin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is VUWPVMIDPWDDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-27-15-4-2-14(3-5-15)19-17-12-23-20-16(6-7-22-20)26(17)18(24-19)13-25-10-8-21-9-11-25/h2-7,12,21-22H,8-11,13H2,1H3.
What are the key properties of 10-(4-methoxyphenyl)-12-(piperazin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
10-(4-methoxyphenyl)-12-(piperazin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 362.44 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methoxyphenyl)-12-(piperazin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 67363526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).