(2R)-1-[[(1S,2S)-2-[[(2R)-2-hydroxy-9-phenylnonyl]-methylamino]cyclohexyl]-methylamino]-9-phenylnonan-2-ol

C38H62N2O2 — CID 71463401

IUPAC(2R)-1-[[(1S,2S)-2-[[(2R)-2-hydroxy-9-phenylnonyl]-methylamino]cyclohexyl]-methylamino]-9-phenylnonan-2-ol
SMILESCN(C[C@H](O)CCCCCCCc1ccccc1)[C@H]1CCCC[C@@H]1N(C)C[C@H](O)CCCCCCCc1ccccc1
InChIInChI=1S/C38H62N2O2/c1-39(31-35(41)27-17-7-3-5-11-21-33-23-13-9-14-24-33)37-29-19-20-30-38(37)40(2)32-36(42)28-18-8-4-6-12-22-34-25-15-10-16-26-34/h9-10,13-16,23-26,35-38,41-42H,3-8,11-12,17-22,27-32H2,1-2H3/t35-,36-,37+,38+/m1/s1
InChIKeyZKDHOKWOLNHEJL-RNATXAOGSA-N
MW578.93 g/mol
LogP8.05
Rot. Bonds22

About (2R)-1-[[(1S,2S)-2-[[(2R)-2-hydroxy-9-phenylnonyl]-methylamino]cyclohexyl]-methylamino]-9-phenylnonan-2-ol

(2R)-1-[[(1S,2S)-2-[[(2R)-2-hydroxy-9-phenylnonyl]-methylamino]cyclohexyl]-methylamino]-9-phenylnonan-2-ol (PubChem CID 71463401) has the molecular formula C38H62N2O2 and a molecular weight of 578.93 g/mol. Its IUPAC name is (2R)-1-[[(1S,2S)-2-[[(2R)-2-hydroxy-9-phenylnonyl]-methylamino]cyclohexyl]-methylamino]-9-phenylnonan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(1S,2S)-2-[[(2R)-2-hydroxy-9-phenylnonyl]-methylamino]cyclohexyl]-methylamino]-9-phenylnonan-2-ol
PubChem CID71463401
Molecular FormulaC38H62N2O2
Molecular Weight578.93 g/mol
Exact Mass578.48
IUPAC Name(2R)-1-[[(1S,2S)-2-[[(2R)-2-hydroxy-9-phenylnonyl]-methylamino]cyclohexyl]-methylamino]-9-phenylnonan-2-ol
SMILESCN(C[C@H](O)CCCCCCCc1ccccc1)[C@H]1CCCC[C@@H]1N(C)C[C@H](O)CCCCCCCc1ccccc1
InChIInChI=1S/C38H62N2O2/c1-39(31-35(41)27-17-7-3-5-11-21-33-23-13-9-14-24-33)37-29-19-20-30-38(37)40(2)32-36(42)28-18-8-4-6-12-22-34-25-15-10-16-26-34/h9-10,13-16,23-26,35-38,41-42H,3-8,11-12,17-22,27-32H2,1-2H3/t35-,36-,37+,38+/m1/s1
InChIKeyZKDHOKWOLNHEJL-RNATXAOGSA-N
XLogP8.05
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.93
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexanol, 2-(4-(phenylmethyl)-1-piperidinyl)-, trans-(+-)-
CID 3078230
Piperazine derivative, 10
CID 71463395
Preussin I
CID 145964355
1-Piperazineethanol, beta-benzyl-4-methyl-
CID 201863
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, 14
CID 71463400
trans-(1R,2R)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)cyclohexan-1-ol
CID 1215901
2-(4-Phenyl-3,6-dihydro-2H-pyridin-1-yl)-cyclohexanol
CID 15925754

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(1S,2S)-2-[[(2R)-2-hydroxy-9-phenylnonyl]-methylamino]cyclohexyl]-methylamino]-9-phenylnonan-2-ol?
The IUPAC name of (2R)-1-[[(1S,2S)-2-[[(2R)-2-hydroxy-9-phenylnonyl]-methylamino]cyclohexyl]-methylamino]-9-phenylnonan-2-ol (CID 71463401) is (2R)-1-[[(1S,2S)-2-[[(2R)-2-hydroxy-9-phenylnonyl]-methylamino]cyclohexyl]-methylamino]-9-phenylnonan-2-ol.
What is the SMILES notation for (2R)-1-[[(1S,2S)-2-[[(2R)-2-hydroxy-9-phenylnonyl]-methylamino]cyclohexyl]-methylamino]-9-phenylnonan-2-ol?
The canonical SMILES for (2R)-1-[[(1S,2S)-2-[[(2R)-2-hydroxy-9-phenylnonyl]-methylamino]cyclohexyl]-methylamino]-9-phenylnonan-2-ol is CN(C[C@H](O)CCCCCCCc1ccccc1)[C@H]1CCCC[C@@H]1N(C)C[C@H](O)CCCCCCCc1ccccc1.
What is the InChIKey of (2R)-1-[[(1S,2S)-2-[[(2R)-2-hydroxy-9-phenylnonyl]-methylamino]cyclohexyl]-methylamino]-9-phenylnonan-2-ol?
The InChIKey is ZKDHOKWOLNHEJL-RNATXAOGSA-N. The full InChI is InChI=1S/C38H62N2O2/c1-39(31-35(41)27-17-7-3-5-11-21-33-23-13-9-14-24-33)37-29-19-20-30-38(37)40(2)32-36(42)28-18-8-4-6-12-22-34-25-15-10-16-26-34/h9-10,13-16,23-26,35-38,41-42H,3-8,11-12,17-22,27-32H2,1-2H3/t35-,36-,37+,38+/m1/s1.
What are the key properties of (2R)-1-[[(1S,2S)-2-[[(2R)-2-hydroxy-9-phenylnonyl]-methylamino]cyclohexyl]-methylamino]-9-phenylnonan-2-ol?
(2R)-1-[[(1S,2S)-2-[[(2R)-2-hydroxy-9-phenylnonyl]-methylamino]cyclohexyl]-methylamino]-9-phenylnonan-2-ol has a molecular weight of 578.93 g/mol, XLogP of 8.05, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(1S,2S)-2-[[(2R)-2-hydroxy-9-phenylnonyl]-methylamino]cyclohexyl]-methylamino]-9-phenylnonan-2-ol is sourced from PubChem (CID 71463401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).