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

C31H36N8O — CID 166459539

IUPAC2-[(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
SMILESC[C@@H]1c2c([nH]c3nnc(-c4ccccc4O)cc23)CCN1c1cnc(C2CCN(C3CC4(CNC4)C3)CC2)cn1
InChIInChI=1S/C31H36N8O/c1-19-29-23-12-25(22-4-2-3-5-27(22)40)36-37-30(23)35-24(29)8-11-39(19)28-16-33-26(15-34-28)20-6-9-38(10-7-20)21-13-31(14-21)17-32-18-31/h2-5,12,15-16,19-21,32,40H,6-11,13-14,17-18H2,1H3,(H,35,37)/t19-/m1/s1
InChIKeyONXSDOCQIUXGQM-LJQANCHMSA-N
MW536.68 g/mol
LogP4.18
Rot. Bonds4

About 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

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 (PubChem CID 166459539) has the molecular formula C31H36N8O and a molecular weight of 536.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID166459539
Molecular FormulaC31H36N8O
Molecular Weight536.68 g/mol
Exact Mass536.30
IUPAC Name2-[(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
SMILESC[C@@H]1c2c([nH]c3nnc(-c4ccccc4O)cc23)CCN1c1cnc(C2CCN(C3CC4(CNC4)C3)CC2)cn1
InChIInChI=1S/C31H36N8O/c1-19-29-23-12-25(22-4-2-3-5-27(22)40)36-37-30(23)35-24(29)8-11-39(19)28-16-33-26(15-34-28)20-6-9-38(10-7-20)21-13-31(14-21)17-32-18-31/h2-5,12,15-16,19-21,32,40H,6-11,13-14,17-18H2,1H3,(H,35,37)/t19-/m1/s1
InChIKeyONXSDOCQIUXGQM-LJQANCHMSA-N
XLogP4.18
TPSA106.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1c2c([nH]c3nnc(-c4ccccc4O)cc23)CCN1c1cnc(C2CCN(C3CC4(CNC4)C3)CC2)cn1.
What is the InChIKey of 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?
The InChIKey is ONXSDOCQIUXGQM-LJQANCHMSA-N. The full InChI is InChI=1S/C31H36N8O/c1-19-29-23-12-25(22-4-2-3-5-27(22)40)36-37-30(23)35-24(29)8-11-39(19)28-16-33-26(15-34-28)20-6-9-38(10-7-20)21-13-31(14-21)17-32-18-31/h2-5,12,15-16,19-21,32,40H,6-11,13-14,17-18H2,1H3,(H,35,37)/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 536.68 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166459539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).