(3aR,5R,6R,7aS)-2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C19H25N5O — CID 172671807

IUPAC(3aR,5R,6R,7aS)-2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1nc(N2C[C@H]3C[C@@H](n4cccn4)[C@H](O)C[C@H]3C2)nc2c1CCC2
InChIInChI=1S/C19H25N5O/c1-12-15-4-2-5-16(15)22-19(21-12)23-10-13-8-17(24-7-3-6-20-24)18(25)9-14(13)11-23/h3,6-7,13-14,17-18,25H,2,4-5,8-11H2,1H3/t13-,14+,17-,18-/m1/s1
InChIKeyULWXGIIKNBOAPE-LTCOOKNTSA-N
MW339.44 g/mol
LogP1.92
Rot. Bonds2

About (3aR,5R,6R,7aS)-2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172671807) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172671807
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name(3aR,5R,6R,7aS)-2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCc1nc(N2C[C@H]3C[C@@H](n4cccn4)[C@H](O)C[C@H]3C2)nc2c1CCC2
InChIInChI=1S/C19H25N5O/c1-12-15-4-2-5-16(15)22-19(21-12)23-10-13-8-17(24-7-3-6-20-24)18(25)9-14(13)11-23/h3,6-7,13-14,17-18,25H,2,4-5,8-11H2,1H3/t13-,14+,17-,18-/m1/s1
InChIKeyULWXGIIKNBOAPE-LTCOOKNTSA-N
XLogP1.92
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6R,7aS)-2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-6-pyrazol-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-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172671807) is (3aR,5R,6R,7aS)-2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is Cc1nc(N2C[C@H]3C[C@@H](n4cccn4)[C@H](O)C[C@H]3C2)nc2c1CCC2.
What is the InChIKey of (3aR,5R,6R,7aS)-2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is ULWXGIIKNBOAPE-LTCOOKNTSA-N. The full InChI is InChI=1S/C19H25N5O/c1-12-15-4-2-5-16(15)22-19(21-12)23-10-13-8-17(24-7-3-6-20-24)18(25)9-14(13)11-23/h3,6-7,13-14,17-18,25H,2,4-5,8-11H2,1H3/t13-,14+,17-,18-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 339.44 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172671807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).