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

C19H33N3O2 — CID 124797909

IUPAC(3aR,7aR)-1-(oxan-4-ylmethyl)-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESO=C1CC[C@@H]2[C@@H](CCN2CC2CCOCC2)N1CCN1CCCC1
InChIInChI=1S/C19H33N3O2/c23-19-4-3-17-18(22(19)12-11-20-8-1-2-9-20)5-10-21(17)15-16-6-13-24-14-7-16/h16-18H,1-15H2/t17-,18-/m1/s1
InChIKeyLVOQDZXGCQJEGA-QZTJIDSGSA-N
MW335.49 g/mol
LogP1.57
Rot. Bonds5

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

(3aR,7aR)-1-(oxan-4-ylmethyl)-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 124797909) has the molecular formula C19H33N3O2 and a molecular weight of 335.49 g/mol. Its IUPAC name is (3aR,7aR)-1-(oxan-4-ylmethyl)-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aR)-1-(oxan-4-ylmethyl)-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID124797909
Molecular FormulaC19H33N3O2
Molecular Weight335.49 g/mol
Exact Mass335.26
IUPAC Name(3aR,7aR)-1-(oxan-4-ylmethyl)-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESO=C1CC[C@@H]2[C@@H](CCN2CC2CCOCC2)N1CCN1CCCC1
InChIInChI=1S/C19H33N3O2/c23-19-4-3-17-18(22(19)12-11-20-8-1-2-9-20)5-10-21(17)15-16-6-13-24-14-7-16/h16-18H,1-15H2/t17-,18-/m1/s1
InChIKeyLVOQDZXGCQJEGA-QZTJIDSGSA-N
XLogP1.57
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155824942
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460876
(3aS,7aS)-1-(oxan-4-ylmethyl)-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 125248969
(3aR,7aR)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124913998
(3aR,7aR)-1-(cyclopropylmethyl)-4-prop-2-enyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379263
(3aR,7aR)-1-(oxan-4-ylmethyl)-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155824953
(3aS,7aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155825964
1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 134690025
(3aS,6aR)-1-benzyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124788674
(3aS,7aS)-4-(cyclopropylmethyl)-1-(2-phenylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460792
(3aR,7aR)-1-(furan-3-carbonyl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124802877
(3aS,7aS)-1-benzyl-4-(cyclopropylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460772

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-(oxan-4-ylmethyl)-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aR)-1-(oxan-4-ylmethyl)-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 124797909) is (3aR,7aR)-1-(oxan-4-ylmethyl)-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aR)-1-(oxan-4-ylmethyl)-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aR)-1-(oxan-4-ylmethyl)-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is O=C1CC[C@@H]2[C@@H](CCN2CC2CCOCC2)N1CCN1CCCC1.
What is the InChIKey of (3aR,7aR)-1-(oxan-4-ylmethyl)-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is LVOQDZXGCQJEGA-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H33N3O2/c23-19-4-3-17-18(22(19)12-11-20-8-1-2-9-20)5-10-21(17)15-16-6-13-24-14-7-16/h16-18H,1-15H2/t17-,18-/m1/s1.
What are the key properties of (3aR,7aR)-1-(oxan-4-ylmethyl)-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-1-(oxan-4-ylmethyl)-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 335.49 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-(oxan-4-ylmethyl)-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 124797909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).