tert-butyl 7-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate

C37H49N9O3 — CID 166458682

IUPACtert-butyl 7-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCC(N3CCC(c4cnc(N5CCN6c7cc(-c8ccccc8O)nnc7NC[C@H]6C5)nc4)CC3)CC2)C1
InChIInChI=1S/C37H49N9O3/c1-36(2,3)49-35(48)45-23-37(24-45)12-8-27(9-13-37)43-14-10-25(11-15-43)26-19-39-34(40-20-26)44-16-17-46-28(22-44)21-38-33-31(46)18-30(41-42-33)29-6-4-5-7-32(29)47/h4-7,18-20,25,27-28,47H,8-17,21-24H2,1-3H3,(H,38,42)/t28-/m0/s1
InChIKeyIERUJBVKDQVDGJ-NDEPHWFRSA-N
MW667.86 g/mol
LogP5.12
Rot. Bonds4

About tert-butyl 7-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate (PubChem CID 166458682) has the molecular formula C37H49N9O3 and a molecular weight of 667.86 g/mol. Its IUPAC name is tert-butyl 7-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate
PubChem CID166458682
Molecular FormulaC37H49N9O3
Molecular Weight667.86 g/mol
Exact Mass667.40
IUPAC Nametert-butyl 7-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCC(N3CCC(c4cnc(N5CCN6c7cc(-c8ccccc8O)nnc7NC[C@H]6C5)nc4)CC3)CC2)C1
InChIInChI=1S/C37H49N9O3/c1-36(2,3)49-35(48)45-23-37(24-45)12-8-27(9-13-37)43-14-10-25(11-15-43)26-19-39-34(40-20-26)44-16-17-46-28(22-44)21-38-33-31(46)18-30(41-42-33)29-6-4-5-7-32(29)47/h4-7,18-20,25,27-28,47H,8-17,21-24H2,1-3H3,(H,38,42)/t28-/m0/s1
InChIKeyIERUJBVKDQVDGJ-NDEPHWFRSA-N
XLogP5.12
TPSA123.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.86
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 7-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate (CID 166458682) is tert-butyl 7-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCC(N3CCC(c4cnc(N5CCN6c7cc(-c8ccccc8O)nnc7NC[C@H]6C5)nc4)CC3)CC2)C1.
What is the InChIKey of tert-butyl 7-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate?
The InChIKey is IERUJBVKDQVDGJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H49N9O3/c1-36(2,3)49-35(48)45-23-37(24-45)12-8-27(9-13-37)43-14-10-25(11-15-43)26-19-39-34(40-20-26)44-16-17-46-28(22-44)21-38-33-31(46)18-30(41-42-33)29-6-4-5-7-32(29)47/h4-7,18-20,25,27-28,47H,8-17,21-24H2,1-3H3,(H,38,42)/t28-/m0/s1.
What are the key properties of tert-butyl 7-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate has a molecular weight of 667.86 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 166458682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).