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

C17H21N3O2 — CID 97404055

IUPAC(3aR,7aR)-4-(cyclopropylmethyl)-1-(pyridine-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESO=C1CC[C@@H]2[C@@H](CCN2C(=O)c2ccccn2)N1CC1CC1
InChIInChI=1S/C17H21N3O2/c21-16-7-6-14-15(20(16)11-12-4-5-12)8-10-19(14)17(22)13-3-1-2-9-18-13/h1-3,9,12,14-15H,4-8,10-11H2/t14-,15-/m1/s1
InChIKeyKPRMGMDJXVEAJU-HUUCEWRRSA-N
MW299.37 g/mol
LogP1.70
Rot. Bonds3

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

(3aR,7aR)-4-(cyclopropylmethyl)-1-(pyridine-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 97404055) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (3aR,7aR)-4-(cyclopropylmethyl)-1-(pyridine-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aR)-4-(cyclopropylmethyl)-1-(pyridine-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID97404055
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(3aR,7aR)-4-(cyclopropylmethyl)-1-(pyridine-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESO=C1CC[C@@H]2[C@@H](CCN2C(=O)c2ccccn2)N1CC1CC1
InChIInChI=1S/C17H21N3O2/c21-16-7-6-14-15(20(16)11-12-4-5-12)8-10-19(14)17(22)13-3-1-2-9-18-13/h1-3,9,12,14-15H,4-8,10-11H2/t14-,15-/m1/s1
InChIKeyKPRMGMDJXVEAJU-HUUCEWRRSA-N
XLogP1.70
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3aR,6aR)-4-(cyclopropylmethyl)-1-(pyrazine-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124807428
(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
(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
(3aR,6aS)-4-(cyclopropylmethyl)-1-(furan-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97402397
[2-(2-hydroxycyclopentyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 79545297
(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-[(1-methylpiperidin-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155831557
1-(cyclopropylmethyl)-3-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 87054763
(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
(6R,11R)-5-methyl-10-(pyridine-2-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one
CID 133066118
[4-(aminomethyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 21221047
[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone
CID 97491916

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-4-(cyclopropylmethyl)-1-(pyridine-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aR)-4-(cyclopropylmethyl)-1-(pyridine-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 97404055) is (3aR,7aR)-4-(cyclopropylmethyl)-1-(pyridine-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aR)-4-(cyclopropylmethyl)-1-(pyridine-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aR)-4-(cyclopropylmethyl)-1-(pyridine-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is O=C1CC[C@@H]2[C@@H](CCN2C(=O)c2ccccn2)N1CC1CC1.
What is the InChIKey of (3aR,7aR)-4-(cyclopropylmethyl)-1-(pyridine-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is KPRMGMDJXVEAJU-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H21N3O2/c21-16-7-6-14-15(20(16)11-12-4-5-12)8-10-19(14)17(22)13-3-1-2-9-18-13/h1-3,9,12,14-15H,4-8,10-11H2/t14-,15-/m1/s1.
What are the key properties of (3aR,7aR)-4-(cyclopropylmethyl)-1-(pyridine-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-4-(cyclopropylmethyl)-1-(pyridine-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 299.37 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-4-(cyclopropylmethyl)-1-(pyridine-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 97404055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).