[(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;dihydrochloride

C23H32Cl2N4O4 — CID 171711806

IUPAC[(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;dihydrochloride
SMILESC[C@H]1[C@H](O)[C@@H](O)[C@H]2CNC[C@@H]2[C@H]1C(=O)N1CCc2oc(CCc3cccnc3)nc2C1.Cl.Cl
InChIInChI=1S/C23H30N4O4.2ClH/c1-13-20(15-10-25-11-16(15)22(29)21(13)28)23(30)27-8-6-18-17(12-27)26-19(31-18)5-4-14-3-2-7-24-9-14;;/h2-3,7,9,13,15-16,20-22,25,28-29H,4-6,8,10-12H2,1H3;2*1H/t13-,15+,16+,20+,21+,22+;;/m1../s1
InChIKeyYSNUYECKEXNFBV-YABIRUNRSA-N
MW499.44 g/mol
LogP1.41
Rot. Bonds4

About [(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;dihydrochloride

[(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;dihydrochloride (PubChem CID 171711806) has the molecular formula C23H32Cl2N4O4 and a molecular weight of 499.44 g/mol. Its IUPAC name is [(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;dihydrochloride
PubChem CID171711806
Molecular FormulaC23H32Cl2N4O4
Molecular Weight499.44 g/mol
Exact Mass498.18
IUPAC Name[(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;dihydrochloride
SMILESC[C@H]1[C@H](O)[C@@H](O)[C@H]2CNC[C@@H]2[C@H]1C(=O)N1CCc2oc(CCc3cccnc3)nc2C1.Cl.Cl
InChIInChI=1S/C23H30N4O4.2ClH/c1-13-20(15-10-25-11-16(15)22(29)21(13)28)23(30)27-8-6-18-17(12-27)26-19(31-18)5-4-14-3-2-7-24-9-14;;/h2-3,7,9,13,15-16,20-22,25,28-29H,4-6,8,10-12H2,1H3;2*1H/t13-,15+,16+,20+,21+,22+;;/m1../s1
InChIKeyYSNUYECKEXNFBV-YABIRUNRSA-N
XLogP1.41
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;dihydrochloride with MolForge

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Related Compounds

1-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone
CID 170511993
[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 170503368
1-[4-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]piperidin-1-yl]ethanone
CID 169413357
formic acid;N-[2-oxo-2-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethyl]acetamide
CID 171338669
(5-methyl-1,2-oxazol-3-yl)-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 169419113
[(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 162628082
(5-hydroxy-3-pyridinyl)-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170511016
(6-amino-2-pyridinyl)-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170508314
1,3-benzoxazol-2-yl-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170512891
(2,6-dimethoxy-3-pyridinyl)-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 169412523
[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 169420646
2-(3-chlorophenoxy)-1-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
CID 169412479

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;dihydrochloride?
The IUPAC name of [(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;dihydrochloride (CID 171711806) is [(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;dihydrochloride.
What is the SMILES notation for [(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;dihydrochloride?
The canonical SMILES for [(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;dihydrochloride is C[C@H]1[C@H](O)[C@@H](O)[C@H]2CNC[C@@H]2[C@H]1C(=O)N1CCc2oc(CCc3cccnc3)nc2C1.Cl.Cl.
What is the InChIKey of [(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;dihydrochloride?
The InChIKey is YSNUYECKEXNFBV-YABIRUNRSA-N. The full InChI is InChI=1S/C23H30N4O4.2ClH/c1-13-20(15-10-25-11-16(15)22(29)21(13)28)23(30)27-8-6-18-17(12-27)26-19(31-18)5-4-14-3-2-7-24-9-14;;/h2-3,7,9,13,15-16,20-22,25,28-29H,4-6,8,10-12H2,1H3;2*1H/t13-,15+,16+,20+,21+,22+;;/m1../s1.
What are the key properties of [(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;dihydrochloride?
[(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;dihydrochloride has a molecular weight of 499.44 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5R,6S,7S,7aR)-6,7-dihydroxy-5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-yl]-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone;dihydrochloride is sourced from PubChem (CID 171711806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).