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

C18H25N3O2 — CID 98777501

IUPAC(3aS,7aS)-4-(oxan-4-ylmethyl)-1-pyridin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESO=C1CC[C@H]2[C@H](CCN2c2ccccn2)N1CC1CCOCC1
InChIInChI=1S/C18H25N3O2/c22-18-5-4-15-16(21(18)13-14-7-11-23-12-8-14)6-10-20(15)17-3-1-2-9-19-17/h1-3,9,14-16H,4-8,10-13H2/t15-,16-/m0/s1
InChIKeyMEICKBHOAWZJAV-HOTGVXAUSA-N
MW315.42 g/mol
LogP2.08
Rot. Bonds3

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

(3aS,7aS)-4-(oxan-4-ylmethyl)-1-pyridin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 98777501) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (3aS,7aS)-4-(oxan-4-ylmethyl)-1-pyridin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aS,7aS)-4-(oxan-4-ylmethyl)-1-pyridin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID98777501
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(3aS,7aS)-4-(oxan-4-ylmethyl)-1-pyridin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESO=C1CC[C@H]2[C@H](CCN2c2ccccn2)N1CC1CCOCC1
InChIInChI=1S/C18H25N3O2/c22-18-5-4-15-16(21(18)13-14-7-11-23-12-8-14)6-10-20(15)17-3-1-2-9-19-17/h1-3,9,14-16H,4-8,10-13H2/t15-,16-/m0/s1
InChIKeyMEICKBHOAWZJAV-HOTGVXAUSA-N
XLogP2.08
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-4-(oxan-4-ylmethyl)-1-pyridin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aS,7aS)-4-(oxan-4-ylmethyl)-1-pyridin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 98777501) is (3aS,7aS)-4-(oxan-4-ylmethyl)-1-pyridin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aS,7aS)-4-(oxan-4-ylmethyl)-1-pyridin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aS,7aS)-4-(oxan-4-ylmethyl)-1-pyridin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is O=C1CC[C@H]2[C@H](CCN2c2ccccn2)N1CC1CCOCC1.
What is the InChIKey of (3aS,7aS)-4-(oxan-4-ylmethyl)-1-pyridin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is MEICKBHOAWZJAV-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H25N3O2/c22-18-5-4-15-16(21(18)13-14-7-11-23-12-8-14)6-10-20(15)17-3-1-2-9-19-17/h1-3,9,14-16H,4-8,10-13H2/t15-,16-/m0/s1.
What are the key properties of (3aS,7aS)-4-(oxan-4-ylmethyl)-1-pyridin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aS,7aS)-4-(oxan-4-ylmethyl)-1-pyridin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 315.42 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-4-(oxan-4-ylmethyl)-1-pyridin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 98777501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).