trans-(1R,2R)-2-(3,4-dihydro-1H-isochromen-6-ylmethylamino)-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol

C19H25N3O2 — CID 146112411

IUPACtrans-(1R,2R)-2-(3,4-dihydro-1H-isochromen-6-ylmethylamino)-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol
SMILESO[C@@H]1CC(Cn2cccn2)C[C@H]1NCc1ccc2c(c1)CCOC2
InChIInChI=1S/C19H25N3O2/c23-19-10-15(12-22-6-1-5-21-22)9-18(19)20-11-14-2-3-17-13-24-7-4-16(17)8-14/h1-3,5-6,8,15,18-20,23H,4,7,9-13H2/t15?,18-,19-/m1/s1
InChIKeyBXLFMYHONOJJDG-JCNKGUCWSA-N
MW327.43 g/mol
LogP1.89
Rot. Bonds5

About trans-(1R,2R)-2-(3,4-dihydro-1H-isochromen-6-ylmethylamino)-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol

trans-(1R,2R)-2-(3,4-dihydro-1H-isochromen-6-ylmethylamino)-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol (PubChem CID 146112411) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is trans-(1R,2R)-2-(3,4-dihydro-1H-isochromen-6-ylmethylamino)-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(3,4-dihydro-1H-isochromen-6-ylmethylamino)-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol
PubChem CID146112411
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Nametrans-(1R,2R)-2-(3,4-dihydro-1H-isochromen-6-ylmethylamino)-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol
SMILESO[C@@H]1CC(Cn2cccn2)C[C@H]1NCc1ccc2c(c1)CCOC2
InChIInChI=1S/C19H25N3O2/c23-19-10-15(12-22-6-1-5-21-22)9-18(19)20-11-14-2-3-17-13-24-7-4-16(17)8-14/h1-3,5-6,8,15,18-20,23H,4,7,9-13H2/t15?,18-,19-/m1/s1
InChIKeyBXLFMYHONOJJDG-JCNKGUCWSA-N
XLogP1.89
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(3,4-dihydro-1H-isochromen-6-ylmethylamino)-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol?
The IUPAC name of trans-(1R,2R)-2-(3,4-dihydro-1H-isochromen-6-ylmethylamino)-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol (CID 146112411) is trans-(1R,2R)-2-(3,4-dihydro-1H-isochromen-6-ylmethylamino)-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-(3,4-dihydro-1H-isochromen-6-ylmethylamino)-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-(3,4-dihydro-1H-isochromen-6-ylmethylamino)-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol is O[C@@H]1CC(Cn2cccn2)C[C@H]1NCc1ccc2c(c1)CCOC2.
What is the InChIKey of trans-(1R,2R)-2-(3,4-dihydro-1H-isochromen-6-ylmethylamino)-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol?
The InChIKey is BXLFMYHONOJJDG-JCNKGUCWSA-N. The full InChI is InChI=1S/C19H25N3O2/c23-19-10-15(12-22-6-1-5-21-22)9-18(19)20-11-14-2-3-17-13-24-7-4-16(17)8-14/h1-3,5-6,8,15,18-20,23H,4,7,9-13H2/t15?,18-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(3,4-dihydro-1H-isochromen-6-ylmethylamino)-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol?
trans-(1R,2R)-2-(3,4-dihydro-1H-isochromen-6-ylmethylamino)-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol has a molecular weight of 327.43 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(3,4-dihydro-1H-isochromen-6-ylmethylamino)-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol is sourced from PubChem (CID 146112411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).