(3R)-2,4,4-trimethyl-3-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-1-[1-[1-[(2S)-oxetan-2-yl]ethenyl]azetidin-3-yl]pentan-1-one

C32H41N5O2 — CID 176625455

IUPAC(3R)-2,4,4-trimethyl-3-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-1-[1-[1-[(2S)-oxetan-2-yl]ethenyl]azetidin-3-yl]pentan-1-one
SMILESC=C([C@@H]1CCO1)N1CC(C(=O)C(C)[C@@H](c2ccc(N3CCCc4c3cnc3cc(C)nn43)cc2)C(C)(C)C)C1
InChIInChI=1S/C32H41N5O2/c1-20-16-29-33-17-27-26(37(29)34-20)8-7-14-36(27)25-11-9-23(10-12-25)30(32(4,5)6)21(2)31(38)24-18-35(19-24)22(3)28-13-15-39-28/h9-12,16-17,21,24,28,30H,3,7-8,13-15,18-19H2,1-2,4-6H3/t21?,28-,30-/m0/s1
InChIKeyUQCQXYDGTNIVMK-UZENNVOUSA-N
MW527.71 g/mol
LogP5.69
Rot. Bonds7

About (3R)-2,4,4-trimethyl-3-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-1-[1-[1-[(2S)-oxetan-2-yl]ethenyl]azetidin-3-yl]pentan-1-one

(3R)-2,4,4-trimethyl-3-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-1-[1-[1-[(2S)-oxetan-2-yl]ethenyl]azetidin-3-yl]pentan-1-one (PubChem CID 176625455) has the molecular formula C32H41N5O2 and a molecular weight of 527.71 g/mol. Its IUPAC name is (3R)-2,4,4-trimethyl-3-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-1-[1-[1-[(2S)-oxetan-2-yl]ethenyl]azetidin-3-yl]pentan-1-one.

Molecular Properties

Compound Name(3R)-2,4,4-trimethyl-3-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-1-[1-[1-[(2S)-oxetan-2-yl]ethenyl]azetidin-3-yl]pentan-1-one
PubChem CID176625455
Molecular FormulaC32H41N5O2
Molecular Weight527.71 g/mol
Exact Mass527.33
IUPAC Name(3R)-2,4,4-trimethyl-3-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-1-[1-[1-[(2S)-oxetan-2-yl]ethenyl]azetidin-3-yl]pentan-1-one
SMILESC=C([C@@H]1CCO1)N1CC(C(=O)C(C)[C@@H](c2ccc(N3CCCc4c3cnc3cc(C)nn43)cc2)C(C)(C)C)C1
InChIInChI=1S/C32H41N5O2/c1-20-16-29-33-17-27-26(37(29)34-20)8-7-14-36(27)25-11-9-23(10-12-25)30(32(4,5)6)21(2)31(38)24-18-35(19-24)22(3)28-13-15-39-28/h9-12,16-17,21,24,28,30H,3,7-8,13-15,18-19H2,1-2,4-6H3/t21?,28-,30-/m0/s1
InChIKeyUQCQXYDGTNIVMK-UZENNVOUSA-N
XLogP5.69
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R)-2,4,4-trimethyl-3-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-1-[1-[1-[(2S)-oxetan-2-yl]ethenyl]azetidin-3-yl]pentan-1-one with MolForge

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Related Compounds

tert-butyl 3-[methyl-[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 176625250
N-[(1S)-2,2-difluoro-1-[4-(4-methoxy-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]propyl]-N-methyl-1,1-dioxothiane-4-carboxamide
CID 176625023
N-[(1R)-1-[4-(4,13-dimethyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2-dimethylpropyl]-N,2,2-trimethylpropanamide
CID 176625238
(3S)-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-(2-methoxyacetyl)-N-methylpyrrolidine-3-carboxamide
CID 175681809
N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyacetyl)-N-methylpiperidine-4-carboxamide
CID 175681821
(2S)-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-4-oxoazetidine-2-carboxamide
CID 175681877
N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-1,1-dioxothiane-3-carboxamide
CID 175681984
3-[tert-butyl(diphenyl)silyl]oxy-N-[(1S)-1-[4-(4-chloro-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-2,2,2-trifluoroethyl]-N-methyl-3-(trifluoromethyl)cyclobutane-1-carboxamide
CID 175748086
cyclopentyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
CID 90628304
[4-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)morpholin-2-yl]-piperidin-1-ylmethanone
CID 163343507
[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]-[(2R)-oxan-2-yl]methanone
CID 124999857
11-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
CID 66498173

Frequently Asked Questions

What is the IUPAC name of (3R)-2,4,4-trimethyl-3-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-1-[1-[1-[(2S)-oxetan-2-yl]ethenyl]azetidin-3-yl]pentan-1-one?
The IUPAC name of (3R)-2,4,4-trimethyl-3-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-1-[1-[1-[(2S)-oxetan-2-yl]ethenyl]azetidin-3-yl]pentan-1-one (CID 176625455) is (3R)-2,4,4-trimethyl-3-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-1-[1-[1-[(2S)-oxetan-2-yl]ethenyl]azetidin-3-yl]pentan-1-one.
What is the SMILES notation for (3R)-2,4,4-trimethyl-3-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-1-[1-[1-[(2S)-oxetan-2-yl]ethenyl]azetidin-3-yl]pentan-1-one?
The canonical SMILES for (3R)-2,4,4-trimethyl-3-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-1-[1-[1-[(2S)-oxetan-2-yl]ethenyl]azetidin-3-yl]pentan-1-one is C=C([C@@H]1CCO1)N1CC(C(=O)C(C)[C@@H](c2ccc(N3CCCc4c3cnc3cc(C)nn43)cc2)C(C)(C)C)C1.
What is the InChIKey of (3R)-2,4,4-trimethyl-3-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-1-[1-[1-[(2S)-oxetan-2-yl]ethenyl]azetidin-3-yl]pentan-1-one?
The InChIKey is UQCQXYDGTNIVMK-UZENNVOUSA-N. The full InChI is InChI=1S/C32H41N5O2/c1-20-16-29-33-17-27-26(37(29)34-20)8-7-14-36(27)25-11-9-23(10-12-25)30(32(4,5)6)21(2)31(38)24-18-35(19-24)22(3)28-13-15-39-28/h9-12,16-17,21,24,28,30H,3,7-8,13-15,18-19H2,1-2,4-6H3/t21?,28-,30-/m0/s1.
What are the key properties of (3R)-2,4,4-trimethyl-3-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-1-[1-[1-[(2S)-oxetan-2-yl]ethenyl]azetidin-3-yl]pentan-1-one?
(3R)-2,4,4-trimethyl-3-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-1-[1-[1-[(2S)-oxetan-2-yl]ethenyl]azetidin-3-yl]pentan-1-one has a molecular weight of 527.71 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,4,4-trimethyl-3-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]-1-[1-[1-[(2S)-oxetan-2-yl]ethenyl]azetidin-3-yl]pentan-1-one is sourced from PubChem (CID 176625455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).