(3aS,7aR)-5-(2-aminoethyl)-1-methyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-4-one

C10H19N3O — CID 96621391

IUPAC(3aS,7aR)-5-(2-aminoethyl)-1-methyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-4-one
SMILESCN1CC[C@@H]2C(=O)N(CCN)CC[C@H]21
InChIInChI=1S/C10H19N3O/c1-12-5-2-8-9(12)3-6-13(7-4-11)10(8)14/h8-9H,2-7,11H2,1H3/t8-,9+/m0/s1
InChIKeyIGFFNDNSCQKBTH-DTWKUNHWSA-N
MW197.28 g/mol
LogP-0.50
Rot. Bonds2

About (3aS,7aR)-5-(2-aminoethyl)-1-methyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-4-one

(3aS,7aR)-5-(2-aminoethyl)-1-methyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 96621391) has the molecular formula C10H19N3O and a molecular weight of 197.28 g/mol. Its IUPAC name is (3aS,7aR)-5-(2-aminoethyl)-1-methyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name(3aS,7aR)-5-(2-aminoethyl)-1-methyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID96621391
Molecular FormulaC10H19N3O
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Name(3aS,7aR)-5-(2-aminoethyl)-1-methyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-4-one
SMILESCN1CC[C@@H]2C(=O)N(CCN)CC[C@H]21
InChIInChI=1S/C10H19N3O/c1-12-5-2-8-9(12)3-6-13(7-4-11)10(8)14/h8-9H,2-7,11H2,1H3/t8-,9+/m0/s1
InChIKeyIGFFNDNSCQKBTH-DTWKUNHWSA-N
XLogP-0.50
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-(2-aminoethyl)-1-methyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of (3aS,7aR)-5-(2-aminoethyl)-1-methyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-4-one (CID 96621391) is (3aS,7aR)-5-(2-aminoethyl)-1-methyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for (3aS,7aR)-5-(2-aminoethyl)-1-methyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for (3aS,7aR)-5-(2-aminoethyl)-1-methyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-4-one is CN1CC[C@@H]2C(=O)N(CCN)CC[C@H]21.
What is the InChIKey of (3aS,7aR)-5-(2-aminoethyl)-1-methyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is IGFFNDNSCQKBTH-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H19N3O/c1-12-5-2-8-9(12)3-6-13(7-4-11)10(8)14/h8-9H,2-7,11H2,1H3/t8-,9+/m0/s1.
What are the key properties of (3aS,7aR)-5-(2-aminoethyl)-1-methyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-4-one?
(3aS,7aR)-5-(2-aminoethyl)-1-methyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 197.28 g/mol, XLogP of -0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-(2-aminoethyl)-1-methyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 96621391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).