[2-methoxy-5-[[(1R,9R)-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenyl]methanol

C22H28N4O2 — CID 98136724

IUPAC[2-methoxy-5-[[(1R,9R)-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenyl]methanol
SMILESCOc1ccc(CN2[C@@H]3CC[C@@H]2c2cnc(N4CCCC4)nc2C3)cc1CO
InChIInChI=1S/C22H28N4O2/c1-28-21-7-4-15(10-16(21)14-27)13-26-17-5-6-20(26)18-12-23-22(24-19(18)11-17)25-8-2-3-9-25/h4,7,10,12,17,20,27H,2-3,5-6,8-9,11,13-14H2,1H3/t17-,20-/m1/s1
InChIKeyYARQDIKWXKFYKW-YLJYHZDGSA-N
MW380.49 g/mol
LogP2.84
Rot. Bonds5

About [2-methoxy-5-[[(1R,9R)-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenyl]methanol

[2-methoxy-5-[[(1R,9R)-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenyl]methanol (PubChem CID 98136724) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is [2-methoxy-5-[[(1R,9R)-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenyl]methanol.

Molecular Properties

Compound Name[2-methoxy-5-[[(1R,9R)-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenyl]methanol
PubChem CID98136724
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name[2-methoxy-5-[[(1R,9R)-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenyl]methanol
SMILESCOc1ccc(CN2[C@@H]3CC[C@@H]2c2cnc(N4CCCC4)nc2C3)cc1CO
InChIInChI=1S/C22H28N4O2/c1-28-21-7-4-15(10-16(21)14-27)13-26-17-5-6-20(26)18-12-23-22(24-19(18)11-17)25-8-2-3-9-25/h4,7,10,12,17,20,27H,2-3,5-6,8-9,11,13-14H2,1H3/t17-,20-/m1/s1
InChIKeyYARQDIKWXKFYKW-YLJYHZDGSA-N
XLogP2.84
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[5-[2-imidazol-1-yl-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol
CID 24998178
2-(1-(4-methoxy-2,3-dimethylbenzyl)-4-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-2-piperazinyl)ethanol
CID 16191619
2-[5-(4-Methoxy-3-methylphenyl)-2-methylpyrimidin-4-yl]phenol
CID 135960808
2-[2-Amino-5-(4-methoxy-3-methylphenyl)pyrimidin-4-yl]phenol
CID 135960809
[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(2-methylpyrrolidin-1-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
CID 24997573
[2-methoxy-5-[2-(2-methylimidazol-1-yl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
CID 25000049
[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
CID 25001064
[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
CID 59703375
[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-pyridin-3-ylpyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
CID 59703545
2-(1-(4-ethoxybenzyl)-4-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-2-piperazinyl)ethanol
CID 16190400
1-{6-[(2,4-Dimethoxyphenyl)methyl]-5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-2-YL}pyrrolidine
CID 20960645
1-{6-[(2,4-Dimethoxyphenyl)methyl]-5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-2-YL}-4-methylpiperidine
CID 20960762

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[(1R,9R)-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenyl]methanol?
The IUPAC name of [2-methoxy-5-[[(1R,9R)-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenyl]methanol (CID 98136724) is [2-methoxy-5-[[(1R,9R)-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenyl]methanol.
What is the SMILES notation for [2-methoxy-5-[[(1R,9R)-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenyl]methanol?
The canonical SMILES for [2-methoxy-5-[[(1R,9R)-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenyl]methanol is COc1ccc(CN2[C@@H]3CC[C@@H]2c2cnc(N4CCCC4)nc2C3)cc1CO.
What is the InChIKey of [2-methoxy-5-[[(1R,9R)-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenyl]methanol?
The InChIKey is YARQDIKWXKFYKW-YLJYHZDGSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-28-21-7-4-15(10-16(21)14-27)13-26-17-5-6-20(26)18-12-23-22(24-19(18)11-17)25-8-2-3-9-25/h4,7,10,12,17,20,27H,2-3,5-6,8-9,11,13-14H2,1H3/t17-,20-/m1/s1.
What are the key properties of [2-methoxy-5-[[(1R,9R)-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenyl]methanol?
[2-methoxy-5-[[(1R,9R)-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenyl]methanol has a molecular weight of 380.49 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[(1R,9R)-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methyl]phenyl]methanol is sourced from PubChem (CID 98136724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).