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

C33H40N8O — CID 166459362

IUPAC2-[(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
SMILESC[C@@H]1c2c([nH]c3nnc(-c4ccccc4O)cc23)CCN1c1ncc(C2CCN(C3CC4(CCNCC4)C3)CC2)cn1
InChIInChI=1S/C33H40N8O/c1-21-30-26-16-28(25-4-2-3-5-29(25)42)38-39-31(26)37-27(30)8-15-41(21)32-35-19-23(20-36-32)22-6-13-40(14-7-22)24-17-33(18-24)9-11-34-12-10-33/h2-5,16,19-22,24,34,42H,6-15,17-18H2,1H3,(H,37,39)/t21-/m1/s1
InChIKeyFHLSKHRYJJKLJK-OAQYLSRUSA-N
MW564.74 g/mol
LogP4.96
Rot. Bonds4

About 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

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 (PubChem CID 166459362) has the molecular formula C33H40N8O and a molecular weight of 564.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID166459362
Molecular FormulaC33H40N8O
Molecular Weight564.74 g/mol
Exact Mass564.33
IUPAC Name2-[(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
SMILESC[C@@H]1c2c([nH]c3nnc(-c4ccccc4O)cc23)CCN1c1ncc(C2CCN(C3CC4(CCNCC4)C3)CC2)cn1
InChIInChI=1S/C33H40N8O/c1-21-30-26-16-28(25-4-2-3-5-29(25)42)38-39-31(26)37-27(30)8-15-41(21)32-35-19-23(20-36-32)22-6-13-40(14-7-22)24-17-33(18-24)9-11-34-12-10-33/h2-5,16,19-22,24,34,42H,6-15,17-18H2,1H3,(H,37,39)/t21-/m1/s1
InChIKeyFHLSKHRYJJKLJK-OAQYLSRUSA-N
XLogP4.96
TPSA106.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.74
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1c2c([nH]c3nnc(-c4ccccc4O)cc23)CCN1c1ncc(C2CCN(C3CC4(CCNCC4)C3)CC2)cn1.
What is the InChIKey of 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?
The InChIKey is FHLSKHRYJJKLJK-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H40N8O/c1-21-30-26-16-28(25-4-2-3-5-29(25)42)38-39-31(26)37-27(30)8-15-41(21)32-35-19-23(20-36-32)22-6-13-40(14-7-22)24-17-33(18-24)9-11-34-12-10-33/h2-5,16,19-22,24,34,42H,6-15,17-18H2,1H3,(H,37,39)/t21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 564.74 g/mol, XLogP of 4.96, 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-(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 is sourced from PubChem (CID 166459362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).