[(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone

C19H29N3O3 — CID 97387570

IUPAC[(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H]3CCCO[C@@H]3[C@H](N3CCOCC3)C2)c(C)[nH]1
InChIInChI=1S/C19H29N3O3/c1-13-10-16(14(2)20-13)19(23)22-11-15-4-3-7-25-18(15)17(12-22)21-5-8-24-9-6-21/h10,15,17-18,20H,3-9,11-12H2,1-2H3/t15-,17+,18-/m0/s1
InChIKeyGBFPUXOBYNNRIX-JQHSSLGASA-N
MW347.46 g/mol
LogP1.58
Rot. Bonds2

About [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone

[(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone (PubChem CID 97387570) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name[(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
PubChem CID97387570
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name[(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H]3CCCO[C@@H]3[C@H](N3CCOCC3)C2)c(C)[nH]1
InChIInChI=1S/C19H29N3O3/c1-13-10-16(14(2)20-13)19(23)22-11-15-4-3-7-25-18(15)17(12-22)21-5-8-24-9-6-21/h10,15,17-18,20H,3-9,11-12H2,1-2H3/t15-,17+,18-/m0/s1
InChIKeyGBFPUXOBYNNRIX-JQHSSLGASA-N
XLogP1.58
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone?
The IUPAC name of [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone (CID 97387570) is [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone.
What is the SMILES notation for [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone?
The canonical SMILES for [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone is Cc1cc(C(=O)N2C[C@@H]3CCCO[C@@H]3[C@H](N3CCOCC3)C2)c(C)[nH]1.
What is the InChIKey of [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone?
The InChIKey is GBFPUXOBYNNRIX-JQHSSLGASA-N. The full InChI is InChI=1S/C19H29N3O3/c1-13-10-16(14(2)20-13)19(23)22-11-15-4-3-7-25-18(15)17(12-22)21-5-8-24-9-6-21/h10,15,17-18,20H,3-9,11-12H2,1-2H3/t15-,17+,18-/m0/s1.
What are the key properties of [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone?
[(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone has a molecular weight of 347.46 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 97387570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).