(3aR,7aR)-1-(oxane-4-carbonyl)-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

C19H25N3O3 — CID 124813186

IUPAC(3aR,7aR)-1-(oxane-4-carbonyl)-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESO=C1CC[C@@H]2[C@@H](CCN2C(=O)C2CCOCC2)N1Cc1cccnc1
InChIInChI=1S/C19H25N3O3/c23-18-4-3-16-17(22(18)13-14-2-1-8-20-12-14)5-9-21(16)19(24)15-6-10-25-11-7-15/h1-2,8,12,15-17H,3-7,9-11,13H2/t16-,17-/m1/s1
InChIKeyZVHKLQDNXFKBIZ-IAGOWNOFSA-N
MW343.43 g/mol
LogP1.60
Rot. Bonds3

About (3aR,7aR)-1-(oxane-4-carbonyl)-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

(3aR,7aR)-1-(oxane-4-carbonyl)-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 124813186) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (3aR,7aR)-1-(oxane-4-carbonyl)-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aR)-1-(oxane-4-carbonyl)-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID124813186
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(3aR,7aR)-1-(oxane-4-carbonyl)-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESO=C1CC[C@@H]2[C@@H](CCN2C(=O)C2CCOCC2)N1Cc1cccnc1
InChIInChI=1S/C19H25N3O3/c23-18-4-3-16-17(22(18)13-14-2-1-8-20-12-14)5-9-21(16)19(24)15-6-10-25-11-7-15/h1-2,8,12,15-17H,3-7,9-11,13H2/t16-,17-/m1/s1
InChIKeyZVHKLQDNXFKBIZ-IAGOWNOFSA-N
XLogP1.60
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,7aR)-1-(oxane-4-carbonyl)-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,7aS)-1-(oxolane-2-carbonyl)-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127022065
(3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(thiophene-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124802418
(3aR,7aR)-4-(oxan-4-ylmethyl)-1-(pyridine-3-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124916304
(3aS,7aS)-1-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155825960
(3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422953
(3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124792433
(3aR,7aR)-1-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379309
oxan-4-yl-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131662729
(3aR,7aR)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124796891
5-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 132597790
(3aS,6aR)-1-(3-fluorobenzoyl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458743
[(3aS,6aS)-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxan-4-yl)methanone
CID 97386510

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-(oxane-4-carbonyl)-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aR)-1-(oxane-4-carbonyl)-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 124813186) is (3aR,7aR)-1-(oxane-4-carbonyl)-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aR)-1-(oxane-4-carbonyl)-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aR)-1-(oxane-4-carbonyl)-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is O=C1CC[C@@H]2[C@@H](CCN2C(=O)C2CCOCC2)N1Cc1cccnc1.
What is the InChIKey of (3aR,7aR)-1-(oxane-4-carbonyl)-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is ZVHKLQDNXFKBIZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H25N3O3/c23-18-4-3-16-17(22(18)13-14-2-1-8-20-12-14)5-9-21(16)19(24)15-6-10-25-11-7-15/h1-2,8,12,15-17H,3-7,9-11,13H2/t16-,17-/m1/s1.
What are the key properties of (3aR,7aR)-1-(oxane-4-carbonyl)-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-1-(oxane-4-carbonyl)-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 343.43 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-(oxane-4-carbonyl)-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 124813186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).