1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-chloropyrazol-1-yl)propan-1-one

C18H27ClN4O3 — CID 172656515

IUPAC1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-chloropyrazol-1-yl)propan-1-one
SMILESO=C(CCn1cc(Cl)cn1)N1C[C@H]2C[C@@H](N3CCOCC3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C18H27ClN4O3/c19-15-9-20-23(12-15)2-1-18(25)22-10-13-7-16(17(24)8-14(13)11-22)21-3-5-26-6-4-21/h9,12-14,16-17,24H,1-8,10-11H2/t13-,14+,16-,17-/m1/s1
InChIKeyHKZGMBVJPTUALO-YALNPMBYSA-N
MW382.89 g/mol
LogP0.86
Rot. Bonds4

About 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-chloropyrazol-1-yl)propan-1-one

1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-chloropyrazol-1-yl)propan-1-one (PubChem CID 172656515) has the molecular formula C18H27ClN4O3 and a molecular weight of 382.89 g/mol. Its IUPAC name is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-chloropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-chloropyrazol-1-yl)propan-1-one
PubChem CID172656515
Molecular FormulaC18H27ClN4O3
Molecular Weight382.89 g/mol
Exact Mass382.18
IUPAC Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-chloropyrazol-1-yl)propan-1-one
SMILESO=C(CCn1cc(Cl)cn1)N1C[C@H]2C[C@@H](N3CCOCC3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C18H27ClN4O3/c19-15-9-20-23(12-15)2-1-18(25)22-10-13-7-16(17(24)8-14(13)11-22)21-3-5-26-6-4-21/h9,12-14,16-17,24H,1-8,10-11H2/t13-,14+,16-,17-/m1/s1
InChIKeyHKZGMBVJPTUALO-YALNPMBYSA-N
XLogP0.86
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-chloropyrazol-1-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-chloropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-chloropyrazol-1-yl)propan-1-one (CID 172656515) is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-chloropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-chloropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-chloropyrazol-1-yl)propan-1-one is O=C(CCn1cc(Cl)cn1)N1C[C@H]2C[C@@H](N3CCOCC3)[C@H](O)C[C@H]2C1.
What is the InChIKey of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-chloropyrazol-1-yl)propan-1-one?
The InChIKey is HKZGMBVJPTUALO-YALNPMBYSA-N. The full InChI is InChI=1S/C18H27ClN4O3/c19-15-9-20-23(12-15)2-1-18(25)22-10-13-7-16(17(24)8-14(13)11-22)21-3-5-26-6-4-21/h9,12-14,16-17,24H,1-8,10-11H2/t13-,14+,16-,17-/m1/s1.
What are the key properties of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-chloropyrazol-1-yl)propan-1-one?
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-chloropyrazol-1-yl)propan-1-one has a molecular weight of 382.89 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-chloropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 172656515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).