2-[4-[12-[(4-methylpiperazin-1-yl)methyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol

C23H28N6O — CID 58382095

IUPAC2-[4-[12-[(4-methylpiperazin-1-yl)methyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
SMILESCN1CCN(Cc2nc(-c3ccc(C(C)(C)O)cc3)c3cnc4[nH]ccc4n23)CC1
InChIInChI=1S/C23H28N6O/c1-23(2,30)17-6-4-16(5-7-17)21-19-14-25-22-18(8-9-24-22)29(19)20(26-21)15-28-12-10-27(3)11-13-28/h4-9,14,24,30H,10-13,15H2,1-3H3
InChIKeySSWAUOVKYWVCLJ-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.85
Rot. Bonds4

About 2-[4-[12-[(4-methylpiperazin-1-yl)methyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol

2-[4-[12-[(4-methylpiperazin-1-yl)methyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol (PubChem CID 58382095) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 2-[4-[12-[(4-methylpiperazin-1-yl)methyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[12-[(4-methylpiperazin-1-yl)methyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
PubChem CID58382095
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name2-[4-[12-[(4-methylpiperazin-1-yl)methyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
SMILESCN1CCN(Cc2nc(-c3ccc(C(C)(C)O)cc3)c3cnc4[nH]ccc4n23)CC1
InChIInChI=1S/C23H28N6O/c1-23(2,30)17-6-4-16(5-7-17)21-19-14-25-22-18(8-9-24-22)29(19)20(26-21)15-28-12-10-27(3)11-13-28/h4-9,14,24,30H,10-13,15H2,1-3H3
InChIKeySSWAUOVKYWVCLJ-UHFFFAOYSA-N
XLogP2.85
TPSA72.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[12-[(4-methylpiperazin-1-yl)methyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[12-[(4-methylpiperazin-1-yl)methyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[12-[(4-methylpiperazin-1-yl)methyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol (CID 58382095) is 2-[4-[12-[(4-methylpiperazin-1-yl)methyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[12-[(4-methylpiperazin-1-yl)methyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[12-[(4-methylpiperazin-1-yl)methyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol is CN1CCN(Cc2nc(-c3ccc(C(C)(C)O)cc3)c3cnc4[nH]ccc4n23)CC1.
What is the InChIKey of 2-[4-[12-[(4-methylpiperazin-1-yl)methyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
The InChIKey is SSWAUOVKYWVCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-23(2,30)17-6-4-16(5-7-17)21-19-14-25-22-18(8-9-24-22)29(19)20(26-21)15-28-12-10-27(3)11-13-28/h4-9,14,24,30H,10-13,15H2,1-3H3.
What are the key properties of 2-[4-[12-[(4-methylpiperazin-1-yl)methyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
2-[4-[12-[(4-methylpiperazin-1-yl)methyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol has a molecular weight of 404.52 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[12-[(4-methylpiperazin-1-yl)methyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol is sourced from PubChem (CID 58382095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).