2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylbenzamide

C16H23N3O — CID 62307641

IUPAC2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)c(N2C[C@H]3CCC(N)C[C@H]3C2)c1
InChIInChI=1S/C16H23N3O/c1-10-2-5-14(16(18)20)15(6-10)19-8-11-3-4-13(17)7-12(11)9-19/h2,5-6,11-13H,3-4,7-9,17H2,1H3,(H2,18,20)/t11-,12+,13?/m1/s1
InChIKeyDFLKTLAYGZMPDW-OJRHAOMCSA-N
MW273.38 g/mol
LogP1.66
Rot. Bonds2

About 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylbenzamide

2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylbenzamide (PubChem CID 62307641) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylbenzamide.

Molecular Properties

Compound Name2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylbenzamide
PubChem CID62307641
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)c(N2C[C@H]3CCC(N)C[C@H]3C2)c1
InChIInChI=1S/C16H23N3O/c1-10-2-5-14(16(18)20)15(6-10)19-8-11-3-4-13(17)7-12(11)9-19/h2,5-6,11-13H,3-4,7-9,17H2,1H3,(H2,18,20)/t11-,12+,13?/m1/s1
InChIKeyDFLKTLAYGZMPDW-OJRHAOMCSA-N
XLogP1.66
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylbenzamide?
The IUPAC name of 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylbenzamide (CID 62307641) is 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylbenzamide.
What is the SMILES notation for 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylbenzamide?
The canonical SMILES for 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylbenzamide is Cc1ccc(C(N)=O)c(N2C[C@H]3CCC(N)C[C@H]3C2)c1.
What is the InChIKey of 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylbenzamide?
The InChIKey is DFLKTLAYGZMPDW-OJRHAOMCSA-N. The full InChI is InChI=1S/C16H23N3O/c1-10-2-5-14(16(18)20)15(6-10)19-8-11-3-4-13(17)7-12(11)9-19/h2,5-6,11-13H,3-4,7-9,17H2,1H3,(H2,18,20)/t11-,12+,13?/m1/s1.
What are the key properties of 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylbenzamide?
2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylbenzamide has a molecular weight of 273.38 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylbenzamide is sourced from PubChem (CID 62307641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).