(1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylamino]-4-pyridin-3-ylcyclopentane-1,2-diol

C18H22N2O3 — CID 75536110

IUPAC(1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylamino]-4-pyridin-3-ylcyclopentane-1,2-diol
SMILESCOc1ccc(CN[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2cccnc2)cc1
InChIInChI=1S/C18H22N2O3/c1-23-14-6-4-12(5-7-14)10-20-17-15(9-16(21)18(17)22)13-3-2-8-19-11-13/h2-8,11,15-18,20-22H,9-10H2,1H3/t15-,16-,17-,18-/m1/s1
InChIKeyXMUMESHHQBKYJA-BRSBDYLESA-N
MW314.39 g/mol
LogP1.46
Rot. Bonds5

About (1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylamino]-4-pyridin-3-ylcyclopentane-1,2-diol

(1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylamino]-4-pyridin-3-ylcyclopentane-1,2-diol (PubChem CID 75536110) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylamino]-4-pyridin-3-ylcyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylamino]-4-pyridin-3-ylcyclopentane-1,2-diol
PubChem CID75536110
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name(1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylamino]-4-pyridin-3-ylcyclopentane-1,2-diol
SMILESCOc1ccc(CN[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2cccnc2)cc1
InChIInChI=1S/C18H22N2O3/c1-23-14-6-4-12(5-7-14)10-20-17-15(9-16(21)18(17)22)13-3-2-8-19-11-13/h2-8,11,15-18,20-22H,9-10H2,1H3/t15-,16-,17-,18-/m1/s1
InChIKeyXMUMESHHQBKYJA-BRSBDYLESA-N
XLogP1.46
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylamino]-4-pyridin-3-ylcyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylamino]-4-pyridin-3-ylcyclopentane-1,2-diol (CID 75536110) is (1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylamino]-4-pyridin-3-ylcyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylamino]-4-pyridin-3-ylcyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylamino]-4-pyridin-3-ylcyclopentane-1,2-diol is COc1ccc(CN[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2cccnc2)cc1.
What is the InChIKey of (1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylamino]-4-pyridin-3-ylcyclopentane-1,2-diol?
The InChIKey is XMUMESHHQBKYJA-BRSBDYLESA-N. The full InChI is InChI=1S/C18H22N2O3/c1-23-14-6-4-12(5-7-14)10-20-17-15(9-16(21)18(17)22)13-3-2-8-19-11-13/h2-8,11,15-18,20-22H,9-10H2,1H3/t15-,16-,17-,18-/m1/s1.
What are the key properties of (1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylamino]-4-pyridin-3-ylcyclopentane-1,2-diol?
(1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylamino]-4-pyridin-3-ylcyclopentane-1,2-diol has a molecular weight of 314.39 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[(4-methoxyphenyl)methylamino]-4-pyridin-3-ylcyclopentane-1,2-diol is sourced from PubChem (CID 75536110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).