(3aR,4R,7aS)-4-ethyl-2-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

C19H26N4O — CID 135117256

IUPAC(3aR,4R,7aS)-4-ethyl-2-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@@]1(O)CCC[C@@H]2CN(c3ccc(Cn4ccnc4)cn3)C[C@@H]21
InChIInChI=1S/C19H26N4O/c1-2-19(24)7-3-4-16-12-23(13-17(16)19)18-6-5-15(10-21-18)11-22-9-8-20-14-22/h5-6,8-10,14,16-17,24H,2-4,7,11-13H2,1H3/t16-,17+,19-/m1/s1
InChIKeyZPIJWZUYVCXJHU-ZIFCJYIRSA-N
MW326.44 g/mol
LogP2.70
Rot. Bonds4

About (3aR,4R,7aS)-4-ethyl-2-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

(3aR,4R,7aS)-4-ethyl-2-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 135117256) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is (3aR,4R,7aS)-4-ethyl-2-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name(3aR,4R,7aS)-4-ethyl-2-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID135117256
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name(3aR,4R,7aS)-4-ethyl-2-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@@]1(O)CCC[C@@H]2CN(c3ccc(Cn4ccnc4)cn3)C[C@@H]21
InChIInChI=1S/C19H26N4O/c1-2-19(24)7-3-4-16-12-23(13-17(16)19)18-6-5-15(10-21-18)11-22-9-8-20-14-22/h5-6,8-10,14,16-17,24H,2-4,7,11-13H2,1H3/t16-,17+,19-/m1/s1
InChIKeyZPIJWZUYVCXJHU-ZIFCJYIRSA-N
XLogP2.70
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,4R,7aS)-4-ethyl-2-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol with MolForge

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Related Compounds

(3aR,4R,7aS)-4-ethyl-2-(5-methyl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135115273
(3aR,4R,7aS)-4-ethyl-2-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135115996
6-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]pyridine-3-carbonitrile
CID 135118040
(3aR,4R,7aS)-4-ethyl-2-quinolin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135095656
(3aS,4S,7aR)-4-ethyl-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 162625600
[(3R)-1-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol
CID 97150090
5-(imidazol-1-ylmethyl)-2-[3-(2-methylphenyl)piperidin-1-yl]pyridine
CID 70755880
[1-[5-(imidazol-1-ylmethyl)-2-pyridinyl]piperidin-3-yl]-phenylmethanone
CID 70723601
(3aR,4R,7aS)-2-(2-amino-6-methylpyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135087887
1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-[4-(imidazol-1-ylmethyl)phenyl]urea
CID 86933242
(3aR,4R,7aS)-4-ethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135087494
(3aR,4R,7aS)-2-[(3,4-dichlorophenyl)methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 166615148

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-4-ethyl-2-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of (3aR,4R,7aS)-4-ethyl-2-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 135117256) is (3aR,4R,7aS)-4-ethyl-2-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for (3aR,4R,7aS)-4-ethyl-2-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for (3aR,4R,7aS)-4-ethyl-2-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is CC[C@@]1(O)CCC[C@@H]2CN(c3ccc(Cn4ccnc4)cn3)C[C@@H]21.
What is the InChIKey of (3aR,4R,7aS)-4-ethyl-2-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is ZPIJWZUYVCXJHU-ZIFCJYIRSA-N. The full InChI is InChI=1S/C19H26N4O/c1-2-19(24)7-3-4-16-12-23(13-17(16)19)18-6-5-15(10-21-18)11-22-9-8-20-14-22/h5-6,8-10,14,16-17,24H,2-4,7,11-13H2,1H3/t16-,17+,19-/m1/s1.
What are the key properties of (3aR,4R,7aS)-4-ethyl-2-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
(3aR,4R,7aS)-4-ethyl-2-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 326.44 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-4-ethyl-2-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 135117256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).