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

C32H38N8O — CID 168785812

IUPAC2-[(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
SMILESCC[C@H]1c2c([nH]c3nnc(-c4ccccc4O)cc23)CCN1c1ncc(C2CCN(C3CC4(CNC4)C3)CC2)cn1
InChIInChI=1S/C32H38N8O/c1-2-27-29-24-13-26(23-5-3-4-6-28(23)41)37-38-30(24)36-25(29)9-12-40(27)31-34-16-21(17-35-31)20-7-10-39(11-8-20)22-14-32(15-22)18-33-19-32/h3-6,13,16-17,20,22,27,33,41H,2,7-12,14-15,18-19H2,1H3,(H,36,38)/t27-/m0/s1
InChIKeyNCHOLZOWZQMOEE-MHZLTWQESA-N
MW550.71 g/mol
LogP4.57
Rot. Bonds5

About 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

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 (PubChem CID 168785812) has the molecular formula C32H38N8O and a molecular weight of 550.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID168785812
Molecular FormulaC32H38N8O
Molecular Weight550.71 g/mol
Exact Mass550.32
IUPAC Name2-[(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
SMILESCC[C@H]1c2c([nH]c3nnc(-c4ccccc4O)cc23)CCN1c1ncc(C2CCN(C3CC4(CNC4)C3)CC2)cn1
InChIInChI=1S/C32H38N8O/c1-2-27-29-24-13-26(23-5-3-4-6-28(23)41)37-38-30(24)36-25(29)9-12-40(27)31-34-16-21(17-35-31)20-7-10-39(11-8-20)22-14-32(15-22)18-33-19-32/h3-6,13,16-17,20,22,27,33,41H,2,7-12,14-15,18-19H2,1H3,(H,36,38)/t27-/m0/s1
InChIKeyNCHOLZOWZQMOEE-MHZLTWQESA-N
XLogP4.57
TPSA106.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.71
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1c2c([nH]c3nnc(-c4ccccc4O)cc23)CCN1c1ncc(C2CCN(C3CC4(CNC4)C3)CC2)cn1.
What is the InChIKey of 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?
The InChIKey is NCHOLZOWZQMOEE-MHZLTWQESA-N. The full InChI is InChI=1S/C32H38N8O/c1-2-27-29-24-13-26(23-5-3-4-6-28(23)41)37-38-30(24)36-25(29)9-12-40(27)31-34-16-21(17-35-31)20-7-10-39(11-8-20)22-14-32(15-22)18-33-19-32/h3-6,13,16-17,20,22,27,33,41H,2,7-12,14-15,18-19H2,1H3,(H,36,38)/t27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 550.71 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168785812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).