2-[4-[12-[(4-aminopiperidin-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 58382428

IUPAC2-[4-[12-[(4-aminopiperidin-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
SMILESCC(C)(O)c1ccc(-c2nc(CN3CCC(N)CC3)n3c2cnc2[nH]ccc23)cc1
InChIInChI=1S/C23H28N6O/c1-23(2,30)16-5-3-15(4-6-16)21-19-13-26-22-18(7-10-25-22)29(19)20(27-21)14-28-11-8-17(24)9-12-28/h3-7,10,13,17,25,30H,8-9,11-12,14,24H2,1-2H3
InChIKeyZLXVBBHPBOKNPU-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.03
Rot. Bonds4

About 2-[4-[12-[(4-aminopiperidin-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-aminopiperidin-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 58382428) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 2-[4-[12-[(4-aminopiperidin-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-aminopiperidin-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 CID58382428
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name2-[4-[12-[(4-aminopiperidin-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
SMILESCC(C)(O)c1ccc(-c2nc(CN3CCC(N)CC3)n3c2cnc2[nH]ccc23)cc1
InChIInChI=1S/C23H28N6O/c1-23(2,30)16-5-3-15(4-6-16)21-19-13-26-22-18(7-10-25-22)29(19)20(27-21)14-28-11-8-17(24)9-12-28/h3-7,10,13,17,25,30H,8-9,11-12,14,24H2,1-2H3
InChIKeyZLXVBBHPBOKNPU-UHFFFAOYSA-N
XLogP3.03
TPSA95.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[12-[(4-aminopiperidin-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-aminopiperidin-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-aminopiperidin-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 58382428) is 2-[4-[12-[(4-aminopiperidin-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-aminopiperidin-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-aminopiperidin-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 CC(C)(O)c1ccc(-c2nc(CN3CCC(N)CC3)n3c2cnc2[nH]ccc23)cc1.
What is the InChIKey of 2-[4-[12-[(4-aminopiperidin-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 ZLXVBBHPBOKNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-23(2,30)16-5-3-15(4-6-16)21-19-13-26-22-18(7-10-25-22)29(19)20(27-21)14-28-11-8-17(24)9-12-28/h3-7,10,13,17,25,30H,8-9,11-12,14,24H2,1-2H3.
What are the key properties of 2-[4-[12-[(4-aminopiperidin-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-aminopiperidin-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 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[12-[(4-aminopiperidin-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 58382428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).