2-[4-[12-[(3R)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol

C22H25N5O — CID 52951896

IUPAC2-[4-[12-[(3R)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2nc([C@@H]3CCCNC3)n3c2cnc2[nH]ccc23)cc1
InChIInChI=1S/C22H25N5O/c1-22(2,28)16-7-5-14(6-8-16)19-18-13-25-20-17(9-11-24-20)27(18)21(26-19)15-4-3-10-23-12-15/h5-9,11,13,15,23-24,28H,3-4,10,12H2,1-2H3/t15-/m1/s1
InChIKeyCLWRAUNVVPCTNV-OAHLLOKOSA-N
MW375.48 g/mol
LogP3.57
Rot. Bonds3

About 2-[4-[12-[(3R)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol

2-[4-[12-[(3R)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol (PubChem CID 52951896) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 2-[4-[12-[(3R)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[12-[(3R)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
PubChem CID52951896
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name2-[4-[12-[(3R)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2nc([C@@H]3CCCNC3)n3c2cnc2[nH]ccc23)cc1
InChIInChI=1S/C22H25N5O/c1-22(2,28)16-7-5-14(6-8-16)19-18-13-25-20-17(9-11-24-20)27(18)21(26-19)15-4-3-10-23-12-15/h5-9,11,13,15,23-24,28H,3-4,10,12H2,1-2H3/t15-/m1/s1
InChIKeyCLWRAUNVVPCTNV-OAHLLOKOSA-N
XLogP3.57
TPSA78.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[12-[(3R)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[12-[(3R)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[12-[(3R)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol (CID 52951896) is 2-[4-[12-[(3R)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[12-[(3R)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[12-[(3R)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol is CC(C)(O)c1ccc(-c2nc([C@@H]3CCCNC3)n3c2cnc2[nH]ccc23)cc1.
What is the InChIKey of 2-[4-[12-[(3R)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
The InChIKey is CLWRAUNVVPCTNV-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25N5O/c1-22(2,28)16-7-5-14(6-8-16)19-18-13-25-20-17(9-11-24-20)27(18)21(26-19)15-4-3-10-23-12-15/h5-9,11,13,15,23-24,28H,3-4,10,12H2,1-2H3/t15-/m1/s1.
What are the key properties of 2-[4-[12-[(3R)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol?
2-[4-[12-[(3R)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol has a molecular weight of 375.48 g/mol, XLogP of 3.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[12-[(3R)-piperidin-3-yl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol is sourced from PubChem (CID 52951896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).