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

C18H21N3OS — CID 97422953

IUPAC(3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESO=C1CC[C@@H]2[C@@H](CCN2Cc2cccs2)N1Cc1cccnc1
InChIInChI=1S/C18H21N3OS/c22-18-6-5-16-17(21(18)12-14-3-1-8-19-11-14)7-9-20(16)13-15-4-2-10-23-15/h1-4,8,10-11,16-17H,5-7,9,12-13H2/t16-,17-/m1/s1
InChIKeyAMEAAZDACQRYEQ-IAGOWNOFSA-N
MW327.45 g/mol
LogP2.91
Rot. Bonds4

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

(3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 97422953) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is (3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID97422953
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name(3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESO=C1CC[C@@H]2[C@@H](CCN2Cc2cccs2)N1Cc1cccnc1
InChIInChI=1S/C18H21N3OS/c22-18-6-5-16-17(21(18)12-14-3-1-8-19-11-14)7-9-20(16)13-15-4-2-10-23-15/h1-4,8,10-11,16-17H,5-7,9,12-13H2/t16-,17-/m1/s1
InChIKeyAMEAAZDACQRYEQ-IAGOWNOFSA-N
XLogP2.91
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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
(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
1-[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-2-ylethanone
CID 97362588
(4R,4aR,7aR)-4-methoxy-6-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 124788487
(3aS,6aR)-1-(furan-3-ylmethyl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124806692
(3aR,7aR)-1-[(5-methylthiophen-2-yl)methyl]-4-(pyridin-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97422956
(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
(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-(1-methylpyrazol-4-yl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460972
(3aR,7aR)-4-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155835107
(3aS,6aS)-4-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685698

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (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) is (3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is O=C1CC[C@@H]2[C@@H](CCN2Cc2cccs2)N1Cc1cccnc1.
What is the InChIKey of (3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is AMEAAZDACQRYEQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H21N3OS/c22-18-6-5-16-17(21(18)12-14-3-1-8-19-11-14)7-9-20(16)13-15-4-2-10-23-15/h1-4,8,10-11,16-17H,5-7,9,12-13H2/t16-,17-/m1/s1.
What are the key properties of (3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 327.45 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-4-(pyridin-3-ylmethyl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 97422953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).