tert-butyl 6-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C36H44N8O3 — CID 175842654

IUPACtert-butyl 6-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESC[C@H]1c2c([nH]c3nnc(-c4ccccc4O)cc23)CCN1c1ncc(C2CCN(C3CC4(C3)CN(C(=O)OC(C)(C)C)C4)CC2)cn1
InChIInChI=1S/C36H44N8O3/c1-22-31-27-15-29(26-7-5-6-8-30(26)45)40-41-32(27)39-28(31)11-14-44(22)33-37-18-24(19-38-33)23-9-12-42(13-10-23)25-16-36(17-25)20-43(21-36)34(46)47-35(2,3)4/h5-8,15,18-19,22-23,25,45H,9-14,16-17,20-21H2,1-4H3,(H,39,41)/t22-/m0/s1
InChIKeyJPIZZBHTKIFWIN-QFIPXVFZSA-N
MW636.80 g/mol
LogP5.82
Rot. Bonds4

About tert-butyl 6-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 175842654) has the molecular formula C36H44N8O3 and a molecular weight of 636.80 g/mol. Its IUPAC name is tert-butyl 6-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID175842654
Molecular FormulaC36H44N8O3
Molecular Weight636.80 g/mol
Exact Mass636.35
IUPAC Nametert-butyl 6-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESC[C@H]1c2c([nH]c3nnc(-c4ccccc4O)cc23)CCN1c1ncc(C2CCN(C3CC4(C3)CN(C(=O)OC(C)(C)C)C4)CC2)cn1
InChIInChI=1S/C36H44N8O3/c1-22-31-27-15-29(26-7-5-6-8-30(26)45)40-41-32(27)39-28(31)11-14-44(22)33-37-18-24(19-38-33)23-9-12-42(13-10-23)25-16-36(17-25)20-43(21-36)34(46)47-35(2,3)4/h5-8,15,18-19,22-23,25,45H,9-14,16-17,20-21H2,1-4H3,(H,39,41)/t22-/m0/s1
InChIKeyJPIZZBHTKIFWIN-QFIPXVFZSA-N
XLogP5.82
TPSA123.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 6-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[4-[5-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrazin-2-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166459155
tert-butyl 6-[2-[4-[2-[12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]ethyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170612963
tert-butyl 6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]-4-methoxypiperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170438710
2-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.3]heptane-6-carboxylic acid
CID 156539047
2-[(3R)-4-[5-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]pyrimidin-2-yl]-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
CID 166459362
methyl 4-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]cyclohexane-1-carboxylate
CID 156557984
[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl] 6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 168786071
tert-butyl 6-[[4-[2-[12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]-1,4-dihydropyrimidin-5-yl]piperidin-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166459340
2-[(3S)-4-[5-[1-(2-azaspiro[3.3]heptan-6-yl)piperidin-4-yl]pyrimidin-2-yl]-3-ethyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
CID 168785812
N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-ethynylphenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxamide
CID 168786014
2-[(3R)-4-[5-[1-(2-azaspiro[3.3]heptan-6-yl)piperidin-4-yl]pyrazin-2-yl]-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
CID 166459539
N-[(2S)-1-[(2S,4R)-2-[(4-ethynylphenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-6-[4-[2-[(3R)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-azaspiro[3.3]heptane-2-carboxamide
CID 168785885

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 175842654) is tert-butyl 6-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is C[C@H]1c2c([nH]c3nnc(-c4ccccc4O)cc23)CCN1c1ncc(C2CCN(C3CC4(C3)CN(C(=O)OC(C)(C)C)C4)CC2)cn1.
What is the InChIKey of tert-butyl 6-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is JPIZZBHTKIFWIN-QFIPXVFZSA-N. The full InChI is InChI=1S/C36H44N8O3/c1-22-31-27-15-29(26-7-5-6-8-30(26)45)40-41-32(27)39-28(31)11-14-44(22)33-37-18-24(19-38-33)23-9-12-42(13-10-23)25-16-36(17-25)20-43(21-36)34(46)47-35(2,3)4/h5-8,15,18-19,22-23,25,45H,9-14,16-17,20-21H2,1-4H3,(H,39,41)/t22-/m0/s1.
What are the key properties of tert-butyl 6-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 636.80 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-[2-[(3S)-12-(2-hydroxyphenyl)-3-methyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 175842654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).