(3aR,5R,6R,7aS)-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C20H29N7O — CID 172669506

IUPAC(3aR,5R,6R,7aS)-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1cc(N2C[C@H]3C[C@@H](n4cncn4)[C@H](O)C[C@H]3C2)nc(N2CCCCC2)n1
InChIInChI=1S/C20H29N7O/c1-14-7-19(24-20(23-14)25-5-3-2-4-6-25)26-10-15-8-17(27-13-21-12-22-27)18(28)9-16(15)11-26/h7,12-13,15-18,28H,2-6,8-11H2,1H3/t15-,16+,17-,18-/m1/s1
InChIKeyKUKDYGZOSKBWMG-XMTFNYHQSA-N
MW383.50 g/mol
LogP1.82
Rot. Bonds3

About (3aR,5R,6R,7aS)-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172669506) has the molecular formula C20H29N7O and a molecular weight of 383.50 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172669506
Molecular FormulaC20H29N7O
Molecular Weight383.50 g/mol
Exact Mass383.24
IUPAC Name(3aR,5R,6R,7aS)-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1cc(N2C[C@H]3C[C@@H](n4cncn4)[C@H](O)C[C@H]3C2)nc(N2CCCCC2)n1
InChIInChI=1S/C20H29N7O/c1-14-7-19(24-20(23-14)25-5-3-2-4-6-25)26-10-15-8-17(27-13-21-12-22-27)18(28)9-16(15)11-26/h7,12-13,15-18,28H,2-6,8-11H2,1H3/t15-,16+,17-,18-/m1/s1
InChIKeyKUKDYGZOSKBWMG-XMTFNYHQSA-N
XLogP1.82
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3aR,5R,6R,7aS)-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Related Compounds

(3aR,5R,6R,7aS)-2-(2,6-dimethoxypyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172661873
(3R,4S)-4-cyclopropyl-1-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)pyrrolidin-3-amine
CID 72865929
1-[6-hydroxy-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 70713868
4-(2,5-dihydropyrrol-1-yl)-6-methyl-2-piperidin-1-ylpyrimidine
CID 134700618
4-methyl-6-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpyrimidine
CID 112909491
4-methyl-2-(4-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidine
CID 112909232
1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914873
[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
CID 172664762
4-methyl-6-[4-(6-methylpyrazin-2-yl)piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 155799816
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090
2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol
CID 70784017
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]azepane
CID 112922347

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172669506) is (3aR,5R,6R,7aS)-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is Cc1cc(N2C[C@H]3C[C@@H](n4cncn4)[C@H](O)C[C@H]3C2)nc(N2CCCCC2)n1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is KUKDYGZOSKBWMG-XMTFNYHQSA-N. The full InChI is InChI=1S/C20H29N7O/c1-14-7-19(24-20(23-14)25-5-3-2-4-6-25)26-10-15-8-17(27-13-21-12-22-27)18(28)9-16(15)11-26/h7,12-13,15-18,28H,2-6,8-11H2,1H3/t15-,16+,17-,18-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 383.50 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172669506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).