6-[[(1R,6S)-4-(4-methoxyphenyl)-9-propyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one

C27H32N2O3 — CID 162697737

IUPAC6-[[(1R,6S)-4-(4-methoxyphenyl)-9-propyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one
SMILESCCCN1[C@@H]2CC[C@H]1CC(c1ccc(OC)cc1)=C(COc1ccc3c(c1)C(=O)NC3)C2
InChIInChI=1S/C27H32N2O3/c1-3-12-29-21-7-8-22(29)14-25(18-4-9-23(31-2)10-5-18)20(13-21)17-32-24-11-6-19-16-28-27(30)26(19)15-24/h4-6,9-11,15,21-22H,3,7-8,12-14,16-17H2,1-2H3,(H,28,30)/t21-,22+/m1/s1
InChIKeyZRPCRKBHJVVAEA-YADHBBJMSA-N
MW432.56 g/mol
LogP4.81
Rot. Bonds7

About 6-[[(1R,6S)-4-(4-methoxyphenyl)-9-propyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one

6-[[(1R,6S)-4-(4-methoxyphenyl)-9-propyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one (PubChem CID 162697737) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 6-[[(1R,6S)-4-(4-methoxyphenyl)-9-propyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[[(1R,6S)-4-(4-methoxyphenyl)-9-propyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one
PubChem CID162697737
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name6-[[(1R,6S)-4-(4-methoxyphenyl)-9-propyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one
SMILESCCCN1[C@@H]2CC[C@H]1CC(c1ccc(OC)cc1)=C(COc1ccc3c(c1)C(=O)NC3)C2
InChIInChI=1S/C27H32N2O3/c1-3-12-29-21-7-8-22(29)14-25(18-4-9-23(31-2)10-5-18)20(13-21)17-32-24-11-6-19-16-28-27(30)26(19)15-24/h4-6,9-11,15,21-22H,3,7-8,12-14,16-17H2,1-2H3,(H,28,30)/t21-,22+/m1/s1
InChIKeyZRPCRKBHJVVAEA-YADHBBJMSA-N
XLogP4.81
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[[(1R,6S)-4-(4-methoxyphenyl)-9-propyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,6S)-4-(4-methoxyphenyl)-9-propyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[[(1R,6S)-4-(4-methoxyphenyl)-9-propyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one (CID 162697737) is 6-[[(1R,6S)-4-(4-methoxyphenyl)-9-propyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[[(1R,6S)-4-(4-methoxyphenyl)-9-propyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[[(1R,6S)-4-(4-methoxyphenyl)-9-propyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one is CCCN1[C@@H]2CC[C@H]1CC(c1ccc(OC)cc1)=C(COc1ccc3c(c1)C(=O)NC3)C2.
What is the InChIKey of 6-[[(1R,6S)-4-(4-methoxyphenyl)-9-propyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is ZRPCRKBHJVVAEA-YADHBBJMSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-3-12-29-21-7-8-22(29)14-25(18-4-9-23(31-2)10-5-18)20(13-21)17-32-24-11-6-19-16-28-27(30)26(19)15-24/h4-6,9-11,15,21-22H,3,7-8,12-14,16-17H2,1-2H3,(H,28,30)/t21-,22+/m1/s1.
What are the key properties of 6-[[(1R,6S)-4-(4-methoxyphenyl)-9-propyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
6-[[(1R,6S)-4-(4-methoxyphenyl)-9-propyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 432.56 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,6S)-4-(4-methoxyphenyl)-9-propyl-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 162697737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).