(3R,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2,6-dimethylheptan-3-ol

C19H26N2O — CID 153484861

IUPAC(3R,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2,6-dimethylheptan-3-ol
SMILESCC(C)C[C@H]([C@H](O)C(C)C)[C@@H]1c2ccccc2-c2cncn21
InChIInChI=1S/C19H26N2O/c1-12(2)9-16(19(22)13(3)4)18-15-8-6-5-7-14(15)17-10-20-11-21(17)18/h5-8,10-13,16,18-19,22H,9H2,1-4H3/t16-,18-,19+/m0/s1
InChIKeyMXLTXQYJZHDGQB-YTQUADARSA-N
MW298.43 g/mol
LogP4.13
Rot. Bonds5

About (3R,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2,6-dimethylheptan-3-ol

(3R,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2,6-dimethylheptan-3-ol (PubChem CID 153484861) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is (3R,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2,6-dimethylheptan-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2,6-dimethylheptan-3-ol
PubChem CID153484861
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name(3R,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2,6-dimethylheptan-3-ol
SMILESCC(C)C[C@H]([C@H](O)C(C)C)[C@@H]1c2ccccc2-c2cncn21
InChIInChI=1S/C19H26N2O/c1-12(2)9-16(19(22)13(3)4)18-15-8-6-5-7-14(15)17-10-20-11-21(17)18/h5-8,10-13,16,18-19,22H,9H2,1-4H3/t16-,18-,19+/m0/s1
InChIKeyMXLTXQYJZHDGQB-YTQUADARSA-N
XLogP4.13
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2,6-dimethylheptan-3-ol?
The IUPAC name of (3R,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2,6-dimethylheptan-3-ol (CID 153484861) is (3R,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2,6-dimethylheptan-3-ol.
What is the SMILES notation for (3R,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2,6-dimethylheptan-3-ol?
The canonical SMILES for (3R,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2,6-dimethylheptan-3-ol is CC(C)C[C@H]([C@H](O)C(C)C)[C@@H]1c2ccccc2-c2cncn21.
What is the InChIKey of (3R,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2,6-dimethylheptan-3-ol?
The InChIKey is MXLTXQYJZHDGQB-YTQUADARSA-N. The full InChI is InChI=1S/C19H26N2O/c1-12(2)9-16(19(22)13(3)4)18-15-8-6-5-7-14(15)17-10-20-11-21(17)18/h5-8,10-13,16,18-19,22H,9H2,1-4H3/t16-,18-,19+/m0/s1.
What are the key properties of (3R,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2,6-dimethylheptan-3-ol?
(3R,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2,6-dimethylheptan-3-ol has a molecular weight of 298.43 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2,6-dimethylheptan-3-ol is sourced from PubChem (CID 153484861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).