(2S)-1-(azepan-1-yl)-3-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol

C19H35NO2 — CID 100802838

IUPAC(2S)-1-(azepan-1-yl)-3-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC[C@@H](O)CN1CCCCCC1)C2
InChIInChI=1S/C19H35NO2/c1-18(2)15-8-9-19(18,3)17(12-15)22-14-16(21)13-20-10-6-4-5-7-11-20/h15-17,21H,4-14H2,1-3H3/t15-,16-,17-,19-/m0/s1
InChIKeyPIWZUYGSMGBKSL-DWRORGKVSA-N
MW309.49 g/mol
LogP3.45
Rot. Bonds5

About (2S)-1-(azepan-1-yl)-3-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol

(2S)-1-(azepan-1-yl)-3-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol (PubChem CID 100802838) has the molecular formula C19H35NO2 and a molecular weight of 309.49 g/mol. Its IUPAC name is (2S)-1-(azepan-1-yl)-3-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(azepan-1-yl)-3-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
PubChem CID100802838
Molecular FormulaC19H35NO2
Molecular Weight309.49 g/mol
Exact Mass309.27
IUPAC Name(2S)-1-(azepan-1-yl)-3-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC[C@@H](O)CN1CCCCCC1)C2
InChIInChI=1S/C19H35NO2/c1-18(2)15-8-9-19(18,3)17(12-15)22-14-16(21)13-20-10-6-4-5-7-11-20/h15-17,21H,4-14H2,1-3H3/t15-,16-,17-,19-/m0/s1
InChIKeyPIWZUYGSMGBKSL-DWRORGKVSA-N
XLogP3.45
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(azepan-1-yl)-3-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-(4-ethylpiperazin-1-yl)-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124760850
(2R)-1-(azepan-1-yl)-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 100895539
(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124827311
ethyl 1-[2-hydroxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]piperidine-3-carboxylate;hydrochloride
CID 18593464
(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124727716
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 98182491
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124760558
1-methoxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
CID 107508438
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol;hydrochloride
CID 18593474
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 51696292
1-[(2S)-2-hydroxy-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propyl]-2,2,6,6-tetramethylpiperidin-4-ol
CID 98182532
(2R)-1-piperidin-1-ium-1-yl-3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 23309528

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azepan-1-yl)-3-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol?
The IUPAC name of (2S)-1-(azepan-1-yl)-3-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol (CID 100802838) is (2S)-1-(azepan-1-yl)-3-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(azepan-1-yl)-3-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol?
The canonical SMILES for (2S)-1-(azepan-1-yl)-3-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol is CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC[C@@H](O)CN1CCCCCC1)C2.
What is the InChIKey of (2S)-1-(azepan-1-yl)-3-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol?
The InChIKey is PIWZUYGSMGBKSL-DWRORGKVSA-N. The full InChI is InChI=1S/C19H35NO2/c1-18(2)15-8-9-19(18,3)17(12-15)22-14-16(21)13-20-10-6-4-5-7-11-20/h15-17,21H,4-14H2,1-3H3/t15-,16-,17-,19-/m0/s1.
What are the key properties of (2S)-1-(azepan-1-yl)-3-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol?
(2S)-1-(azepan-1-yl)-3-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol has a molecular weight of 309.49 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(azepan-1-yl)-3-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol is sourced from PubChem (CID 100802838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).