(3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole

C20H31N5 — CID 127023616

IUPAC(3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESc1cnc(N2CCN(C3CCC[C@@H]4CN(CC5CC5)C[C@H]34)CC2)nc1
InChIInChI=1S/C20H31N5/c1-3-17-14-23(13-16-5-6-16)15-18(17)19(4-1)24-9-11-25(12-10-24)20-21-7-2-8-22-20/h2,7-8,16-19H,1,3-6,9-15H2/t17-,18+,19?/m1/s1
InChIKeyQYKBHUSGSYXIEG-YTYFACEESA-N
MW341.50 g/mol
LogP2.11
Rot. Bonds4

About (3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole

(3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 127023616) has the molecular formula C20H31N5 and a molecular weight of 341.50 g/mol. Its IUPAC name is (3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID127023616
Molecular FormulaC20H31N5
Molecular Weight341.50 g/mol
Exact Mass341.26
IUPAC Name(3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESc1cnc(N2CCN(C3CCC[C@@H]4CN(CC5CC5)C[C@H]34)CC2)nc1
InChIInChI=1S/C20H31N5/c1-3-17-14-23(13-16-5-6-16)15-18(17)19(4-1)24-9-11-25(12-10-24)20-21-7-2-8-22-20/h2,7-8,16-19H,1,3-6,9-15H2/t17-,18+,19?/m1/s1
InChIKeyQYKBHUSGSYXIEG-YTYFACEESA-N
XLogP2.11
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 127023616) is (3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is c1cnc(N2CCN(C3CCC[C@@H]4CN(CC5CC5)C[C@H]34)CC2)nc1.
What is the InChIKey of (3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is QYKBHUSGSYXIEG-YTYFACEESA-N. The full InChI is InChI=1S/C20H31N5/c1-3-17-14-23(13-16-5-6-16)15-18(17)19(4-1)24-9-11-25(12-10-24)20-21-7-2-8-22-20/h2,7-8,16-19H,1,3-6,9-15H2/t17-,18+,19?/m1/s1.
What are the key properties of (3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 341.50 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(cyclopropylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 127023616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).