(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole

C21H29N5O — CID 154812919

IUPAC(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCc1cnn([C@H]2C[C@H]3CN(Cc4cncnc4)C[C@H]3C[C@@H]2OCC2CC2)c1
InChIInChI=1S/C21H29N5O/c1-15-6-24-26(9-15)20-4-18-11-25(10-17-7-22-14-23-8-17)12-19(18)5-21(20)27-13-16-2-3-16/h6-9,14,16,18-21H,2-5,10-13H2,1H3/t18-,19+,20-,21-/m0/s1
InChIKeyZYJBCLKLSKXTOW-WOZUAGRISA-N
MW367.50 g/mol
LogP2.86
Rot. Bonds6

About (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole

(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 154812919) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID154812919
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCc1cnn([C@H]2C[C@H]3CN(Cc4cncnc4)C[C@H]3C[C@@H]2OCC2CC2)c1
InChIInChI=1S/C21H29N5O/c1-15-6-24-26(9-15)20-4-18-11-25(10-17-7-22-14-23-8-17)12-19(18)5-21(20)27-13-16-2-3-16/h6-9,14,16,18-21H,2-5,10-13H2,1H3/t18-,19+,20-,21-/m0/s1
InChIKeyZYJBCLKLSKXTOW-WOZUAGRISA-N
XLogP2.86
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 154812919) is (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is Cc1cnn([C@H]2C[C@H]3CN(Cc4cncnc4)C[C@H]3C[C@@H]2OCC2CC2)c1.
What is the InChIKey of (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is ZYJBCLKLSKXTOW-WOZUAGRISA-N. The full InChI is InChI=1S/C21H29N5O/c1-15-6-24-26(9-15)20-4-18-11-25(10-17-7-22-14-23-8-17)12-19(18)5-21(20)27-13-16-2-3-16/h6-9,14,16,18-21H,2-5,10-13H2,1H3/t18-,19+,20-,21-/m0/s1.
What are the key properties of (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 367.50 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7aR)-5-(cyclopropylmethoxy)-6-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 154812919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).