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

C28H32N2O3 — CID 162697729

IUPAC6-[[9-(cyclopropylmethyl)-4-(4-methoxyphenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one
SMILESCOc1ccc(C2=C(COc3ccc4c(c3)C(=O)NC4)CC3CCC(C2)N3CC2CC2)cc1
InChIInChI=1S/C28H32N2O3/c1-32-24-9-4-19(5-10-24)26-13-23-8-7-22(30(23)16-18-2-3-18)12-21(26)17-33-25-11-6-20-15-29-28(31)27(20)14-25/h4-6,9-11,14,18,22-23H,2-3,7-8,12-13,15-17H2,1H3,(H,29,31)
InChIKeyNEBUSQJIXYMKCM-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.81
Rot. Bonds7

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

6-[[9-(cyclopropylmethyl)-4-(4-methoxyphenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one (PubChem CID 162697729) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 6-[[9-(cyclopropylmethyl)-4-(4-methoxyphenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[[9-(cyclopropylmethyl)-4-(4-methoxyphenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one
PubChem CID162697729
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name6-[[9-(cyclopropylmethyl)-4-(4-methoxyphenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one
SMILESCOc1ccc(C2=C(COc3ccc4c(c3)C(=O)NC4)CC3CCC(C2)N3CC2CC2)cc1
InChIInChI=1S/C28H32N2O3/c1-32-24-9-4-19(5-10-24)26-13-23-8-7-22(30(23)16-18-2-3-18)12-21(26)17-33-25-11-6-20-15-29-28(31)27(20)14-25/h4-6,9-11,14,18,22-23H,2-3,7-8,12-13,15-17H2,1H3,(H,29,31)
InChIKeyNEBUSQJIXYMKCM-UHFFFAOYSA-N
XLogP4.81
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[[9-(cyclopropylmethyl)-4-(4-methoxyphenyl)-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-[[9-(cyclopropylmethyl)-4-(4-methoxyphenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[[9-(cyclopropylmethyl)-4-(4-methoxyphenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one (CID 162697729) is 6-[[9-(cyclopropylmethyl)-4-(4-methoxyphenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[[9-(cyclopropylmethyl)-4-(4-methoxyphenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[[9-(cyclopropylmethyl)-4-(4-methoxyphenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one is COc1ccc(C2=C(COc3ccc4c(c3)C(=O)NC4)CC3CCC(C2)N3CC2CC2)cc1.
What is the InChIKey of 6-[[9-(cyclopropylmethyl)-4-(4-methoxyphenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is NEBUSQJIXYMKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-32-24-9-4-19(5-10-24)26-13-23-8-7-22(30(23)16-18-2-3-18)12-21(26)17-33-25-11-6-20-15-29-28(31)27(20)14-25/h4-6,9-11,14,18,22-23H,2-3,7-8,12-13,15-17H2,1H3,(H,29,31).
What are the key properties of 6-[[9-(cyclopropylmethyl)-4-(4-methoxyphenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
6-[[9-(cyclopropylmethyl)-4-(4-methoxyphenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 444.58 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-[[9-(cyclopropylmethyl)-4-(4-methoxyphenyl)-9-azabicyclo[4.2.1]non-3-en-3-yl]methoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 162697729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).