1-[(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethylbutan-1-one

C18H27N3O — CID 97402565

IUPAC1-[(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1C[C@@H]2CCN(c3cccnc3)C[C@@H]2C1
InChIInChI=1S/C18H27N3O/c1-3-14(4-2)18(22)21-11-15-7-9-20(12-16(15)13-21)17-6-5-8-19-10-17/h5-6,8,10,14-16H,3-4,7,9,11-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyKOGDJHNJMCMQMI-JKSUJKDBSA-N
MW301.43 g/mol
LogP2.80
Rot. Bonds4

About 1-[(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethylbutan-1-one

1-[(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethylbutan-1-one (PubChem CID 97402565) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-[(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethylbutan-1-one
PubChem CID97402565
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name1-[(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1C[C@@H]2CCN(c3cccnc3)C[C@@H]2C1
InChIInChI=1S/C18H27N3O/c1-3-14(4-2)18(22)21-11-15-7-9-20(12-16(15)13-21)17-6-5-8-19-10-17/h5-6,8,10,14-16H,3-4,7,9,11-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyKOGDJHNJMCMQMI-JKSUJKDBSA-N
XLogP2.80
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethylbutan-1-one (CID 97402565) is 1-[(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1C[C@@H]2CCN(c3cccnc3)C[C@@H]2C1.
What is the InChIKey of 1-[(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethylbutan-1-one?
The InChIKey is KOGDJHNJMCMQMI-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H27N3O/c1-3-14(4-2)18(22)21-11-15-7-9-20(12-16(15)13-21)17-6-5-8-19-10-17/h5-6,8,10,14-16H,3-4,7,9,11-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of 1-[(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethylbutan-1-one?
1-[(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethylbutan-1-one has a molecular weight of 301.43 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aR)-5-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 97402565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).