(3aR,5R,6R,7aS)-2-(5-propylpyrimidin-2-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C19H30N4O — CID 172661496

IUPAC(3aR,5R,6R,7aS)-2-(5-propylpyrimidin-2-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCCCc1cnc(N2C[C@H]3C[C@@H](N4CCCC4)[C@H](O)C[C@H]3C2)nc1
InChIInChI=1S/C19H30N4O/c1-2-5-14-10-20-19(21-11-14)23-12-15-8-17(22-6-3-4-7-22)18(24)9-16(15)13-23/h10-11,15-18,24H,2-9,12-13H2,1H3/t15-,16+,17-,18-/m1/s1
InChIKeyAQAOEGFDOUKMJO-XMTFNYHQSA-N
MW330.48 g/mol
LogP2.10
Rot. Bonds4

About (3aR,5R,6R,7aS)-2-(5-propylpyrimidin-2-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-(5-propylpyrimidin-2-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172661496) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-(5-propylpyrimidin-2-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-(5-propylpyrimidin-2-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172661496
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name(3aR,5R,6R,7aS)-2-(5-propylpyrimidin-2-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCCCc1cnc(N2C[C@H]3C[C@@H](N4CCCC4)[C@H](O)C[C@H]3C2)nc1
InChIInChI=1S/C19H30N4O/c1-2-5-14-10-20-19(21-11-14)23-12-15-8-17(22-6-3-4-7-22)18(24)9-16(15)13-23/h10-11,15-18,24H,2-9,12-13H2,1H3/t15-,16+,17-,18-/m1/s1
InChIKeyAQAOEGFDOUKMJO-XMTFNYHQSA-N
XLogP2.10
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6R,7aS)-2-(5-propylpyrimidin-2-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-(5-propylpyrimidin-2-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-(5-propylpyrimidin-2-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172661496) is (3aR,5R,6R,7aS)-2-(5-propylpyrimidin-2-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-(5-propylpyrimidin-2-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-(5-propylpyrimidin-2-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is CCCc1cnc(N2C[C@H]3C[C@@H](N4CCCC4)[C@H](O)C[C@H]3C2)nc1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-(5-propylpyrimidin-2-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is AQAOEGFDOUKMJO-XMTFNYHQSA-N. The full InChI is InChI=1S/C19H30N4O/c1-2-5-14-10-20-19(21-11-14)23-12-15-8-17(22-6-3-4-7-22)18(24)9-16(15)13-23/h10-11,15-18,24H,2-9,12-13H2,1H3/t15-,16+,17-,18-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-(5-propylpyrimidin-2-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-(5-propylpyrimidin-2-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 330.48 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-(5-propylpyrimidin-2-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172661496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).