[(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]-[(2R)-oxan-2-yl]methanone

C20H25N5O2 — CID 58558119

IUPAC[(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]-[(2R)-oxan-2-yl]methanone
SMILESC[C@@H]1CCN(C(=O)[C@H]2CCCCO2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C20H25N5O2/c1-13-6-8-24(20(26)17-4-2-3-9-27-17)12-15(13)19-23-11-14-10-22-18-16(25(14)19)5-7-21-18/h5,7,10-11,13,15,17,21H,2-4,6,8-9,12H2,1H3/t13-,15+,17-/m1/s1
InChIKeyNGHPHPMNZHBDCP-UKPHBRMFSA-N
MW367.45 g/mol
LogP2.73
Rot. Bonds2

About [(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]-[(2R)-oxan-2-yl]methanone

[(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]-[(2R)-oxan-2-yl]methanone (PubChem CID 58558119) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is [(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]-[(2R)-oxan-2-yl]methanone.

Molecular Properties

Compound Name[(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]-[(2R)-oxan-2-yl]methanone
PubChem CID58558119
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name[(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]-[(2R)-oxan-2-yl]methanone
SMILESC[C@@H]1CCN(C(=O)[C@H]2CCCCO2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12
InChIInChI=1S/C20H25N5O2/c1-13-6-8-24(20(26)17-4-2-3-9-27-17)12-15(13)19-23-11-14-10-22-18-16(25(14)19)5-7-21-18/h5,7,10-11,13,15,17,21H,2-4,6,8-9,12H2,1H3/t13-,15+,17-/m1/s1
InChIKeyNGHPHPMNZHBDCP-UKPHBRMFSA-N
XLogP2.73
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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]-[(2R)-oxan-2-yl]methanone with MolForge

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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)piperidin-1-yl]-(oxan-2-yl)methanone
CID 67997738
[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
(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
[(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
[(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]-pyrazin-2-ylmethanone;[(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]-pyrazin-2-ylmethanone
CID 159933139
tert-butyl 3-[(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-carbonyl]morpholine-4-carboxylate
CID 67999243
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
(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
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
[(3R,4R)-4-[[2,6-difluoro-3-[(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]phenyl]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]-(2,4-difluorophenyl)methanone
CID 129131028

Frequently Asked Questions

What is the IUPAC name of [(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]-[(2R)-oxan-2-yl]methanone?
The IUPAC name of [(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]-[(2R)-oxan-2-yl]methanone (CID 58558119) is [(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]-[(2R)-oxan-2-yl]methanone.
What is the SMILES notation for [(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]-[(2R)-oxan-2-yl]methanone?
The canonical SMILES for [(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]-[(2R)-oxan-2-yl]methanone is C[C@@H]1CCN(C(=O)[C@H]2CCCCO2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12.
What is the InChIKey of [(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]-[(2R)-oxan-2-yl]methanone?
The InChIKey is NGHPHPMNZHBDCP-UKPHBRMFSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-13-6-8-24(20(26)17-4-2-3-9-27-17)12-15(13)19-23-11-14-10-22-18-16(25(14)19)5-7-21-18/h5,7,10-11,13,15,17,21H,2-4,6,8-9,12H2,1H3/t13-,15+,17-/m1/s1.
What are the key properties of [(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]-[(2R)-oxan-2-yl]methanone?
[(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]-[(2R)-oxan-2-yl]methanone has a molecular weight of 367.45 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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]-[(2R)-oxan-2-yl]methanone is sourced from PubChem (CID 58558119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).