(3aR,5R,6R,7aS)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C18H30N4O2 — CID 172667339

IUPAC(3aR,5R,6R,7aS)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1cc(CN2C[C@H]3C[C@@H](N4CCOCC4)[C@H](O)C[C@H]3C2)n(C)n1
InChIInChI=1S/C18H30N4O2/c1-13-7-16(20(2)19-13)12-21-10-14-8-17(18(23)9-15(14)11-21)22-3-5-24-6-4-22/h7,14-15,17-18,23H,3-6,8-12H2,1-2H3/t14-,15+,17-,18-/m1/s1
InChIKeyVVPGDJDTBYXJOK-CYGHRXIMSA-N
MW334.46 g/mol
LogP0.63
Rot. Bonds3

About (3aR,5R,6R,7aS)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172667339) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172667339
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name(3aR,5R,6R,7aS)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1cc(CN2C[C@H]3C[C@@H](N4CCOCC4)[C@H](O)C[C@H]3C2)n(C)n1
InChIInChI=1S/C18H30N4O2/c1-13-7-16(20(2)19-13)12-21-10-14-8-17(18(23)9-15(14)11-21)22-3-5-24-6-4-22/h7,14-15,17-18,23H,3-6,8-12H2,1-2H3/t14-,15+,17-,18-/m1/s1
InChIKeyVVPGDJDTBYXJOK-CYGHRXIMSA-N
XLogP0.63
TPSA53.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6R,7aS)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172667339) is (3aR,5R,6R,7aS)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is Cc1cc(CN2C[C@H]3C[C@@H](N4CCOCC4)[C@H](O)C[C@H]3C2)n(C)n1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is VVPGDJDTBYXJOK-CYGHRXIMSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-13-7-16(20(2)19-13)12-21-10-14-8-17(18(23)9-15(14)11-21)22-3-5-24-6-4-22/h7,14-15,17-18,23H,3-6,8-12H2,1-2H3/t14-,15+,17-,18-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 334.46 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172667339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).