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

C19H31N3O2 — CID 97387566

IUPAC[(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-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](N(C)C(C)C)C2)c(C)[nH]1
InChIInChI=1S/C19H31N3O2/c1-12(2)21(5)17-11-22(10-15-7-6-8-24-18(15)17)19(23)16-9-13(3)20-14(16)4/h9,12,15,17-18,20H,6-8,10-11H2,1-5H3/t15-,17+,18-/m0/s1
InChIKeyRPNQBUVNEFRXEH-JQHSSLGASA-N
MW333.48 g/mol
LogP2.59
Rot. Bonds3

About [(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-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-[methyl(propan-2-yl)amino]-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 97387566) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is [(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-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-[methyl(propan-2-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
PubChem CID97387566
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name[(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-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](N(C)C(C)C)C2)c(C)[nH]1
InChIInChI=1S/C19H31N3O2/c1-12(2)21(5)17-11-22(10-15-7-6-8-24-18(15)17)19(23)16-9-13(3)20-14(16)4/h9,12,15,17-18,20H,6-8,10-11H2,1-5H3/t15-,17+,18-/m0/s1
InChIKeyRPNQBUVNEFRXEH-JQHSSLGASA-N
XLogP2.59
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-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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Launch Full Analysis

Related Compounds

3-{(3R*,4S*)-4-morpholin-4-yl-1-[(1,2,5-trimethyl-1H-pyrrol-3-yl)carbonyl]piperidin-3-yl}propan-1-ol
CID 72857332
[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(6-methyl-3-pyridinyl)methanone
CID 97364503
[(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
[(4aS,7R,7aR)-7-[2-(dimethylamino)ethoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
CID 97388143
1-[2-(dimethylamino)ethyl]-2,5-dimethyl-N-(oxolan-2-ylmethyl)pyrrole-3-carboxamide
CID 53149838
2,5-dimethyl-N-(oxolan-2-ylmethyl)-1-(2-pyrrolidin-1-ylethyl)pyrrole-3-carboxamide
CID 53149862
(4-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)[1-(2-methoxyethyl)-2,5-dimethyl-1H-pyrrol-3-yl]methanone
CID 110196162
N-[(3S*,4S*)-1-ethyl-4-methoxypyrrolidin-3-yl]-2,6-dimethylnicotinamide
CID 91839541
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(2S)-2-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 97339149
2-(1-benzylpiperidin-4-yl)-6-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 97533537
1-(3-Methoxypropyl)-2,5-dimethyl-N-[2-(morpholin-4-YL)ethyl]-N-(oxan-4-YL)-1H-pyrrole-3-carboxamide
CID 132340039
1-[3,5-dimethyl-4-(4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl)-1H-pyrrol-2-yl]ethanone
CID 171359578

Frequently Asked Questions

What is the IUPAC name of [(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-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-[methyl(propan-2-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone (CID 97387566) is [(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-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-[methyl(propan-2-yl)amino]-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-[methyl(propan-2-yl)amino]-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](N(C)C(C)C)C2)c(C)[nH]1.
What is the InChIKey of [(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-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 RPNQBUVNEFRXEH-JQHSSLGASA-N. The full InChI is InChI=1S/C19H31N3O2/c1-12(2)21(5)17-11-22(10-15-7-6-8-24-18(15)17)19(23)16-9-13(3)20-14(16)4/h9,12,15,17-18,20H,6-8,10-11H2,1-5H3/t15-,17+,18-/m0/s1.
What are the key properties of [(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-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-[methyl(propan-2-yl)amino]-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 333.48 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-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 97387566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).