(3aR,4S,6aS)-2,2-dimethyl-N-pentyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide

C19H27N3O4 — CID 11451279

IUPAC(3aR,4S,6aS)-2,2-dimethyl-N-pentyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
SMILESCCCCCNC(=O)[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)c1cccnc1
InChIInChI=1S/C19H27N3O4/c1-4-5-6-10-21-17(23)15-16-14(25-19(2,3)26-16)12-22(15)18(24)13-8-7-9-20-11-13/h7-9,11,14-16H,4-6,10,12H2,1-3H3,(H,21,23)/t14-,15-,16-/m0/s1
InChIKeyQCNUCWDXTIHMDW-JYJNAYRXSA-N
MW361.44 g/mol
LogP1.73
Rot. Bonds6

About (3aR,4S,6aS)-2,2-dimethyl-N-pentyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide

(3aR,4S,6aS)-2,2-dimethyl-N-pentyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide (PubChem CID 11451279) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is (3aR,4S,6aS)-2,2-dimethyl-N-pentyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide.

Molecular Properties

Compound Name(3aR,4S,6aS)-2,2-dimethyl-N-pentyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
PubChem CID11451279
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name(3aR,4S,6aS)-2,2-dimethyl-N-pentyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
SMILESCCCCCNC(=O)[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)c1cccnc1
InChIInChI=1S/C19H27N3O4/c1-4-5-6-10-21-17(23)15-16-14(25-19(2,3)26-16)12-22(15)18(24)13-8-7-9-20-11-13/h7-9,11,14-16H,4-6,10,12H2,1-3H3,(H,21,23)/t14-,15-,16-/m0/s1
InChIKeyQCNUCWDXTIHMDW-JYJNAYRXSA-N
XLogP1.73
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aR,4S,6aS)-2,2-dimethyl-N-pentyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide with MolForge

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Related Compounds

(3aR,4S,6aS)-N-butyl-2,2-dimethyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide
CID 11393885
N-octadecylpyridine-3-carboxamide
CID 3547337
(2S,3R,4S)-N-benzyl-3,4-dihydroxy-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide
CID 11244740
(2S,3S)-N-hexyl-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 97027555
N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide
CID 162176760
N-[2-[1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethyl]acetamide
CID 127245085
(2S)-N-[(8Z,11Z,14Z,17Z,20Z)-4-oxotricosa-8,11,14,17,20-pentaenyl]-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxamide;sulfane
CID 162176757
2-[(3S,6aS,8R,10aS)-3-hydroxy-1-(pyridine-3-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide
CID 54658634
N-[3-[3-(hexylcarbamoyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
CID 60608676
(2,5-dimethylmorpholin-4-yl)-pyridin-3-ylmethanone
CID 110727642
N-[1-(butylcarbamoyl)piperidin-4-yl]pyridine-3-carboxamide
CID 127165622
N-[2-[1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethyl]methanesulfonamide
CID 127245086

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-2,2-dimethyl-N-pentyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide?
The IUPAC name of (3aR,4S,6aS)-2,2-dimethyl-N-pentyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide (CID 11451279) is (3aR,4S,6aS)-2,2-dimethyl-N-pentyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide.
What is the SMILES notation for (3aR,4S,6aS)-2,2-dimethyl-N-pentyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide?
The canonical SMILES for (3aR,4S,6aS)-2,2-dimethyl-N-pentyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide is CCCCCNC(=O)[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)c1cccnc1.
What is the InChIKey of (3aR,4S,6aS)-2,2-dimethyl-N-pentyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide?
The InChIKey is QCNUCWDXTIHMDW-JYJNAYRXSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-4-5-6-10-21-17(23)15-16-14(25-19(2,3)26-16)12-22(15)18(24)13-8-7-9-20-11-13/h7-9,11,14-16H,4-6,10,12H2,1-3H3,(H,21,23)/t14-,15-,16-/m0/s1.
What are the key properties of (3aR,4S,6aS)-2,2-dimethyl-N-pentyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide?
(3aR,4S,6aS)-2,2-dimethyl-N-pentyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide has a molecular weight of 361.44 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-2,2-dimethyl-N-pentyl-5-(pyridine-3-carbonyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxamide is sourced from PubChem (CID 11451279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).