9H-fluoren-9-ylmethyl 3-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C30H32N2O3 — CID 171960156

IUPAC9H-fluoren-9-ylmethyl 3-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cccc(CC2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)n1
InChIInChI=1S/C30H32N2O3/c1-20-8-6-9-21(31-20)16-30(34)17-22-10-7-11-23(18-30)32(22)29(33)35-19-28-26-14-4-2-12-24(26)25-13-3-5-15-27(25)28/h2-6,8-9,12-15,22-23,28,34H,7,10-11,16-19H2,1H3
InChIKeySSXXCPOYBDWNKN-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.63
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 3-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171960156) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171960156
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name9H-fluoren-9-ylmethyl 3-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cccc(CC2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)n1
InChIInChI=1S/C30H32N2O3/c1-20-8-6-9-21(31-20)16-30(34)17-22-10-7-11-23(18-30)32(22)29(33)35-19-28-26-14-4-2-12-24(26)25-13-3-5-15-27(25)28/h2-6,8-9,12-15,22-23,28,34H,7,10-11,16-19H2,1H3
InChIKeySSXXCPOYBDWNKN-UHFFFAOYSA-N
XLogP5.63
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171960156) is 9H-fluoren-9-ylmethyl 3-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1cccc(CC2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)n1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is SSXXCPOYBDWNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-20-8-6-9-21(31-20)16-30(34)17-22-10-7-11-23(18-30)32(22)29(33)35-19-28-26-14-4-2-12-24(26)25-13-3-5-15-27(25)28/h2-6,8-9,12-15,22-23,28,34H,7,10-11,16-19H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 468.60 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171960156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).