4-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one

C19H31N5O3 — CID 172669161

IUPAC4-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1CC(=O)N1C[C@H]2C[C@@H](N3CCN(C)CC3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C19H31N5O3/c1-12-15(19(27)21-20-12)9-18(26)24-10-13-7-16(17(25)8-14(13)11-24)23-5-3-22(2)4-6-23/h13-14,16-17,25H,3-11H2,1-2H3,(H2,20,21,27)/t13-,14+,16-,17-/m1/s1
InChIKeyBTZSMBJNAIFTNX-YALNPMBYSA-N
MW377.49 g/mol
LogP-0.60
Rot. Bonds3

About 4-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 172669161) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID172669161
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Name4-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1CC(=O)N1C[C@H]2C[C@@H](N3CCN(C)CC3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C19H31N5O3/c1-12-15(19(27)21-20-12)9-18(26)24-10-13-7-16(17(25)8-14(13)11-24)23-5-3-22(2)4-6-23/h13-14,16-17,25H,3-11H2,1-2H3,(H2,20,21,27)/t13-,14+,16-,17-/m1/s1
InChIKeyBTZSMBJNAIFTNX-YALNPMBYSA-N
XLogP-0.60
TPSA95.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 172669161) is 4-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1CC(=O)N1C[C@H]2C[C@@H](N3CCN(C)CC3)[C@H](O)C[C@H]2C1.
What is the InChIKey of 4-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is BTZSMBJNAIFTNX-YALNPMBYSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-12-15(19(27)21-20-12)9-18(26)24-10-13-7-16(17(25)8-14(13)11-24)23-5-3-22(2)4-6-23/h13-14,16-17,25H,3-11H2,1-2H3,(H2,20,21,27)/t13-,14+,16-,17-/m1/s1.
What are the key properties of 4-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 377.49 g/mol, XLogP of -0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 172669161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).