2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one

C19H24N4O — CID 136581628

IUPAC2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-c2ccc(N3CC[C@H]4CCCC[C@H]43)nc2)n1
InChIInChI=1S/C19H24N4O/c1-2-15-11-18(24)22-19(21-15)14-7-8-17(20-12-14)23-10-9-13-5-3-4-6-16(13)23/h7-8,11-13,16H,2-6,9-10H2,1H3,(H,21,22,24)/t13-,16-/m1/s1
InChIKeyJOLYNMSQWGSNHS-CZUORRHYSA-N
MW324.43 g/mol
LogP3.16
Rot. Bonds3

About 2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one

2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one (PubChem CID 136581628) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is 2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
PubChem CID136581628
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-c2ccc(N3CC[C@H]4CCCC[C@H]43)nc2)n1
InChIInChI=1S/C19H24N4O/c1-2-15-11-18(24)22-19(21-15)14-7-8-17(20-12-14)23-10-9-13-5-3-4-6-16(13)23/h7-8,11-13,16H,2-6,9-10H2,1H3,(H,21,22,24)/t13-,16-/m1/s1
InChIKeyJOLYNMSQWGSNHS-CZUORRHYSA-N
XLogP3.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one (CID 136581628) is 2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(-c2ccc(N3CC[C@H]4CCCC[C@H]43)nc2)n1.
What is the InChIKey of 2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is JOLYNMSQWGSNHS-CZUORRHYSA-N. The full InChI is InChI=1S/C19H24N4O/c1-2-15-11-18(24)22-19(21-15)14-7-8-17(20-12-14)23-10-9-13-5-3-4-6-16(13)23/h7-8,11-13,16H,2-6,9-10H2,1H3,(H,21,22,24)/t13-,16-/m1/s1.
What are the key properties of 2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 324.43 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136581628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).