2-[[(1R,9R)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol

C20H24N4O2 — CID 98058727

IUPAC2-[[(1R,9R)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol
SMILESOc1ccccc1CN1[C@@H]2CC[C@@H]1c1cnc(N3CCOCC3)nc1C2
InChIInChI=1S/C20H24N4O2/c25-19-4-2-1-3-14(19)13-24-15-5-6-18(24)16-12-21-20(22-17(16)11-15)23-7-9-26-10-8-23/h1-4,12,15,18,25H,5-11,13H2/t15-,18-/m1/s1
InChIKeyNTVUYYLINIMMOS-CRAIPNDOSA-N
MW352.44 g/mol
LogP2.28
Rot. Bonds3

About 2-[[(1R,9R)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol

2-[[(1R,9R)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol (PubChem CID 98058727) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-[[(1R,9R)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[(1R,9R)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol
PubChem CID98058727
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name2-[[(1R,9R)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol
SMILESOc1ccccc1CN1[C@@H]2CC[C@@H]1c1cnc(N3CCOCC3)nc1C2
InChIInChI=1S/C20H24N4O2/c25-19-4-2-1-3-14(19)13-24-15-5-6-18(24)16-12-21-20(22-17(16)11-15)23-7-9-26-10-8-23/h1-4,12,15,18,25H,5-11,13H2/t15-,18-/m1/s1
InChIKeyNTVUYYLINIMMOS-CRAIPNDOSA-N
XLogP2.28
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[[(1R,9R)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol with MolForge

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Related Compounds

4-[(1R,9S)-12-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
CID 92589615
4-[(1R,9R)-12-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
CID 98058756
4-[12-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
CID 110212941
[2-methoxy-5-[(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methyl]phenyl]methanol
CID 110212933
4-[12-[(2-propylpyrimidin-5-yl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
CID 110212961
4-[12-[3-(furan-2-yl)prop-2-enyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]morpholine
CID 171147676
4-chloro-2-[[(1R,9R)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol
CID 98136607
12-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 46962394
(2-ethylsulfonylphenyl)-(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
CID 46953644
(1R,9R)-12-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 98136722
(3S)-1-[(1S,9S)-12-[(4-hydroxyphenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-ol
CID 124916203
1-(5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-3-pyrazol-1-ylpropan-1-one
CID 110212965

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,9R)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol?
The IUPAC name of 2-[[(1R,9R)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol (CID 98058727) is 2-[[(1R,9R)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol.
What is the SMILES notation for 2-[[(1R,9R)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol?
The canonical SMILES for 2-[[(1R,9R)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol is Oc1ccccc1CN1[C@@H]2CC[C@@H]1c1cnc(N3CCOCC3)nc1C2.
What is the InChIKey of 2-[[(1R,9R)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol?
The InChIKey is NTVUYYLINIMMOS-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H24N4O2/c25-19-4-2-1-3-14(19)13-24-15-5-6-18(24)16-12-21-20(22-17(16)11-15)23-7-9-26-10-8-23/h1-4,12,15,18,25H,5-11,13H2/t15-,18-/m1/s1.
What are the key properties of 2-[[(1R,9R)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol?
2-[[(1R,9R)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol has a molecular weight of 352.44 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,9R)-5-morpholin-4-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenol is sourced from PubChem (CID 98058727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).