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

C23H21N5O2 — CID 58382049

IUPAC2-[4-[12-[2-(hydroxymethyl)-3-pyridinyl]-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(-c3cccnc3CO)n3c2cnc2[nH]ccc23)cc1
InChIInChI=1S/C23H21N5O2/c1-23(2,30)15-7-5-14(6-8-15)20-19-12-26-21-18(9-11-25-21)28(19)22(27-20)16-4-3-10-24-17(16)13-29/h3-12,25,29-30H,13H2,1-2H3
InChIKeyKHGZXXOQAOBNQR-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.66
Rot. Bonds4

About 2-[4-[12-[2-(hydroxymethyl)-3-pyridinyl]-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-[2-(hydroxymethyl)-3-pyridinyl]-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 58382049) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[4-[12-[2-(hydroxymethyl)-3-pyridinyl]-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-[2-(hydroxymethyl)-3-pyridinyl]-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 CID58382049
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name2-[4-[12-[2-(hydroxymethyl)-3-pyridinyl]-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(-c3cccnc3CO)n3c2cnc2[nH]ccc23)cc1
InChIInChI=1S/C23H21N5O2/c1-23(2,30)15-7-5-14(6-8-15)20-19-12-26-21-18(9-11-25-21)28(19)22(27-20)16-4-3-10-24-17(16)13-29/h3-12,25,29-30H,13H2,1-2H3
InChIKeyKHGZXXOQAOBNQR-UHFFFAOYSA-N
XLogP3.66
TPSA99.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[12-[2-(hydroxymethyl)-3-pyridinyl]-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-[2-(hydroxymethyl)-3-pyridinyl]-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-[2-(hydroxymethyl)-3-pyridinyl]-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 58382049) is 2-[4-[12-[2-(hydroxymethyl)-3-pyridinyl]-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-[2-(hydroxymethyl)-3-pyridinyl]-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-[2-(hydroxymethyl)-3-pyridinyl]-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(-c3cccnc3CO)n3c2cnc2[nH]ccc23)cc1.
What is the InChIKey of 2-[4-[12-[2-(hydroxymethyl)-3-pyridinyl]-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 KHGZXXOQAOBNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-23(2,30)15-7-5-14(6-8-15)20-19-12-26-21-18(9-11-25-21)28(19)22(27-20)16-4-3-10-24-17(16)13-29/h3-12,25,29-30H,13H2,1-2H3.
What are the key properties of 2-[4-[12-[2-(hydroxymethyl)-3-pyridinyl]-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-[2-(hydroxymethyl)-3-pyridinyl]-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 399.45 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[12-[2-(hydroxymethyl)-3-pyridinyl]-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 58382049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).