(2S)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol

C20H32N2O2 — CID 124738429

IUPAC(2S)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
SMILESCC(C)c1ccccc1OC[C@@H](O)CN1CCCN2CCC[C@H]2C1
InChIInChI=1S/C20H32N2O2/c1-16(2)19-8-3-4-9-20(19)24-15-18(23)14-21-10-6-12-22-11-5-7-17(22)13-21/h3-4,8-9,16-18,23H,5-7,10-15H2,1-2H3/t17-,18-/m0/s1
InChIKeyQYCVQZOFMSLHLS-ROUUACIJSA-N
MW332.49 g/mol
LogP2.72
Rot. Bonds6

About (2S)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol

(2S)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol (PubChem CID 124738429) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is (2S)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
PubChem CID124738429
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name(2S)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
SMILESCC(C)c1ccccc1OC[C@@H](O)CN1CCCN2CCC[C@H]2C1
InChIInChI=1S/C20H32N2O2/c1-16(2)19-8-3-4-9-20(19)24-15-18(23)14-21-10-6-12-22-11-5-7-17(22)13-21/h3-4,8-9,16-18,23H,5-7,10-15H2,1-2H3/t17-,18-/m0/s1
InChIKeyQYCVQZOFMSLHLS-ROUUACIJSA-N
XLogP2.72
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol with MolForge

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Related Compounds

1-(2-propan-2-ylphenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 110898544
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 4877000
1-(2-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3488317
(3R)-1-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidine-3-carboxamide
CID 25351484
ethyl (3R)-1-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperidine-3-carboxylate
CID 51680135
1-[3-(azepan-1-yl)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 111108788
1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 110898165
(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 7125674
1-(3-methylphenoxy)-3-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 110898554
(2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(2-nitrophenoxy)propan-2-ol
CID 97350909
(2R)-1-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 97005567
cyclopropyl-[4-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]methanone
CID 2535934

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol (CID 124738429) is (2S)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol is CC(C)c1ccccc1OC[C@@H](O)CN1CCCN2CCC[C@H]2C1.
What is the InChIKey of (2S)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol?
The InChIKey is QYCVQZOFMSLHLS-ROUUACIJSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-16(2)19-8-3-4-9-20(19)24-15-18(23)14-21-10-6-12-22-11-5-7-17(22)13-21/h3-4,8-9,16-18,23H,5-7,10-15H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (2S)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol?
(2S)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol has a molecular weight of 332.49 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol is sourced from PubChem (CID 124738429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).