(2R)-1-[(1R,4R)-5-[(2R)-2-hydroxy-9-phenylnonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-phenylnonan-2-ol

C35H54N2O2 — CID 71463400

IUPAC(2R)-1-[(1R,4R)-5-[(2R)-2-hydroxy-9-phenylnonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-phenylnonan-2-ol
SMILESO[C@H](CCCCCCCc1ccccc1)CN1C[C@H]2C[C@@H]1CN2C[C@H](O)CCCCCCCc1ccccc1
InChIInChI=1S/C35H54N2O2/c38-34(23-15-5-1-3-9-17-30-19-11-7-12-20-30)28-36-26-33-25-32(36)27-37(33)29-35(39)24-16-6-2-4-10-18-31-21-13-8-14-22-31/h7-8,11-14,19-22,32-35,38-39H,1-6,9-10,15-18,23-29H2/t32-,33-,34-,35-/m1/s1
InChIKeyNAUSFBRCLLVQHZ-BAQBVXSRSA-N
MW534.83 g/mol
LogP6.63
Rot. Bonds20

About (2R)-1-[(1R,4R)-5-[(2R)-2-hydroxy-9-phenylnonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-phenylnonan-2-ol

(2R)-1-[(1R,4R)-5-[(2R)-2-hydroxy-9-phenylnonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-phenylnonan-2-ol (PubChem CID 71463400) has the molecular formula C35H54N2O2 and a molecular weight of 534.83 g/mol. Its IUPAC name is (2R)-1-[(1R,4R)-5-[(2R)-2-hydroxy-9-phenylnonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-phenylnonan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(1R,4R)-5-[(2R)-2-hydroxy-9-phenylnonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-phenylnonan-2-ol
PubChem CID71463400
Molecular FormulaC35H54N2O2
Molecular Weight534.83 g/mol
Exact Mass534.42
IUPAC Name(2R)-1-[(1R,4R)-5-[(2R)-2-hydroxy-9-phenylnonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-phenylnonan-2-ol
SMILESO[C@H](CCCCCCCc1ccccc1)CN1C[C@H]2C[C@@H]1CN2C[C@H](O)CCCCCCCc1ccccc1
InChIInChI=1S/C35H54N2O2/c38-34(23-15-5-1-3-9-17-30-19-11-7-12-20-30)28-36-26-33-25-32(36)27-37(33)29-35(39)24-16-6-2-4-10-18-31-21-13-8-14-22-31/h7-8,11-14,19-22,32-35,38-39H,1-6,9-10,15-18,23-29H2/t32-,33-,34-,35-/m1/s1
InChIKeyNAUSFBRCLLVQHZ-BAQBVXSRSA-N
XLogP6.63
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.83
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-1-[(1R,4R)-5-[(2R)-2-hydroxy-9-phenylnonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-phenylnonan-2-ol with MolForge

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Related Compounds

Piperazine derivative, 10
CID 71463395
1-[1-(1-cyclohexyl-2-hydroxyethyl)-4-phenyltetrahydro-1H-3-pyrrolylmethyl]-4-(3-phenylpropyl)hexahydro-4-pyridinol
CID 501043
1-[(3S,4S)-1-((S)-1-Cyclohexyl-2-hydroxy-ethyl)-4-phenyl-pyrrolidin-3-ylmethyl]-4-(3-phenyl-propyl)-piperidin-4-ol
CID 501047
Piperazine derivative, 8
CID 71463394
Piperazine derivative, 9
CID 71463396
Piperazine derivative, 11
CID 71463397
Piperazine derivative, 12
CID 71463398
Piperazine derivative, 13
CID 71463399
Piperazine derivative, 15
CID 71463401
Piperazine derivative, 22
CID 71463408
Piperazine derivative, 23
CID 71463409
(2R,3S)-3-amino-1-[4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]piperazin-1-yl]-4-phenylbutan-2-ol
CID 145963633

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1R,4R)-5-[(2R)-2-hydroxy-9-phenylnonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-phenylnonan-2-ol?
The IUPAC name of (2R)-1-[(1R,4R)-5-[(2R)-2-hydroxy-9-phenylnonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-phenylnonan-2-ol (CID 71463400) is (2R)-1-[(1R,4R)-5-[(2R)-2-hydroxy-9-phenylnonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-phenylnonan-2-ol.
What is the SMILES notation for (2R)-1-[(1R,4R)-5-[(2R)-2-hydroxy-9-phenylnonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-phenylnonan-2-ol?
The canonical SMILES for (2R)-1-[(1R,4R)-5-[(2R)-2-hydroxy-9-phenylnonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-phenylnonan-2-ol is O[C@H](CCCCCCCc1ccccc1)CN1C[C@H]2C[C@@H]1CN2C[C@H](O)CCCCCCCc1ccccc1.
What is the InChIKey of (2R)-1-[(1R,4R)-5-[(2R)-2-hydroxy-9-phenylnonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-phenylnonan-2-ol?
The InChIKey is NAUSFBRCLLVQHZ-BAQBVXSRSA-N. The full InChI is InChI=1S/C35H54N2O2/c38-34(23-15-5-1-3-9-17-30-19-11-7-12-20-30)28-36-26-33-25-32(36)27-37(33)29-35(39)24-16-6-2-4-10-18-31-21-13-8-14-22-31/h7-8,11-14,19-22,32-35,38-39H,1-6,9-10,15-18,23-29H2/t32-,33-,34-,35-/m1/s1.
What are the key properties of (2R)-1-[(1R,4R)-5-[(2R)-2-hydroxy-9-phenylnonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-phenylnonan-2-ol?
(2R)-1-[(1R,4R)-5-[(2R)-2-hydroxy-9-phenylnonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-phenylnonan-2-ol has a molecular weight of 534.83 g/mol, XLogP of 6.63, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1R,4R)-5-[(2R)-2-hydroxy-9-phenylnonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-9-phenylnonan-2-ol is sourced from PubChem (CID 71463400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).