(2-methylpropan-2-yl)oxy-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanol

C19H27N5O2 — CID 137466208

IUPAC(2-methylpropan-2-yl)oxy-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanol
SMILESC[C@@H]1CCN(C(O)OC(C)(C)C)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C19H27N5O2/c1-12-6-8-23(18(25)26-19(2,3)4)11-14(12)17-22-10-13-9-21-16-15(24(13)17)5-7-20-16/h5,7,9-10,12,14,18,20,25H,6,8,11H2,1-4H3/t12-,14+,18?/m1/s1
InChIKeyJZDMEHZDLMFRHP-YPAJAPFXSA-N
MW357.46 g/mol
LogP2.73
Rot. Bonds3

About (2-methylpropan-2-yl)oxy-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanol

(2-methylpropan-2-yl)oxy-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanol (PubChem CID 137466208) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxy-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanol.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxy-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanol
PubChem CID137466208
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name(2-methylpropan-2-yl)oxy-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanol
SMILESC[C@@H]1CCN(C(O)OC(C)(C)C)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C19H27N5O2/c1-12-6-8-23(18(25)26-19(2,3)4)11-14(12)17-22-10-13-9-21-16-15(24(13)17)5-7-20-16/h5,7,9-10,12,14,18,20,25H,6,8,11H2,1-4H3/t12-,14+,18?/m1/s1
InChIKeyJZDMEHZDLMFRHP-YPAJAPFXSA-N
XLogP2.73
TPSA78.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbaldehyde
CID 129131122
(3-methylpyrrolidin-1-yl)-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
CID 67998637
azetidin-1-yl-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
CID 58557367
12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 58557279
1,5-bis(3-methyl-1,2-oxazol-5-yl)-2,4-bis[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]pentan-3-one
CID 175276626
[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-morpholin-4-ylmethanone
CID 123273203
1-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 123203516
3-methylsulfanyl-1-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]propan-1-one
CID 129131206
(4,4-difluorocyclohexyl)-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
CID 123767693
[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 58557690
1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]azetidine-3-carbonitrile
CID 58557589
4-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-4-oxobutanenitrile
CID 58557997

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxy-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanol?
The IUPAC name of (2-methylpropan-2-yl)oxy-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanol (CID 137466208) is (2-methylpropan-2-yl)oxy-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanol.
What is the SMILES notation for (2-methylpropan-2-yl)oxy-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanol?
The canonical SMILES for (2-methylpropan-2-yl)oxy-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanol is C[C@@H]1CCN(C(O)OC(C)(C)C)C[C@@H]1c1ncc2cnc3[nH]ccc3n12.
What is the InChIKey of (2-methylpropan-2-yl)oxy-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanol?
The InChIKey is JZDMEHZDLMFRHP-YPAJAPFXSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-12-6-8-23(18(25)26-19(2,3)4)11-14(12)17-22-10-13-9-21-16-15(24(13)17)5-7-20-16/h5,7,9-10,12,14,18,20,25H,6,8,11H2,1-4H3/t12-,14+,18?/m1/s1.
What are the key properties of (2-methylpropan-2-yl)oxy-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanol?
(2-methylpropan-2-yl)oxy-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanol has a molecular weight of 357.46 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxy-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanol is sourced from PubChem (CID 137466208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).