[1-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl] N-benzhydrylcarbamate

C35H41N3O3 — CID 170606019

IUPAC[1-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl] N-benzhydrylcarbamate
SMILESCC1CC2CC(NCC(=O)N3Cc4ccccc4C3)(C1)CC(C)(OC(=O)NC(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C35H41N3O3/c1-25-17-26-19-34(2,41-33(40)37-32(27-11-5-3-6-12-27)28-13-7-4-8-14-28)24-35(18-25,20-26)36-21-31(39)38-22-29-15-9-10-16-30(29)23-38/h3-16,25-26,32,36H,17-24H2,1-2H3,(H,37,40)
InChIKeyLCSNSLFHUMNNJT-UHFFFAOYSA-N
MW551.73 g/mol
LogP6.36
Rot. Bonds7

About [1-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl] N-benzhydrylcarbamate

[1-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl] N-benzhydrylcarbamate (PubChem CID 170606019) has the molecular formula C35H41N3O3 and a molecular weight of 551.73 g/mol. Its IUPAC name is [1-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl] N-benzhydrylcarbamate.

Molecular Properties

Compound Name[1-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl] N-benzhydrylcarbamate
PubChem CID170606019
Molecular FormulaC35H41N3O3
Molecular Weight551.73 g/mol
Exact Mass551.31
IUPAC Name[1-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl] N-benzhydrylcarbamate
SMILESCC1CC2CC(NCC(=O)N3Cc4ccccc4C3)(C1)CC(C)(OC(=O)NC(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C35H41N3O3/c1-25-17-26-19-34(2,41-33(40)37-32(27-11-5-3-6-12-27)28-13-7-4-8-14-28)24-35(18-25,20-26)36-21-31(39)38-22-29-15-9-10-16-30(29)23-38/h3-16,25-26,32,36H,17-24H2,1-2H3,(H,37,40)
InChIKeyLCSNSLFHUMNNJT-UHFFFAOYSA-N
XLogP6.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl] N-benzhydrylcarbamate?
The IUPAC name of [1-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl] N-benzhydrylcarbamate (CID 170606019) is [1-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl] N-benzhydrylcarbamate.
What is the SMILES notation for [1-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl] N-benzhydrylcarbamate?
The canonical SMILES for [1-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl] N-benzhydrylcarbamate is CC1CC2CC(NCC(=O)N3Cc4ccccc4C3)(C1)CC(C)(OC(=O)NC(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of [1-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl] N-benzhydrylcarbamate?
The InChIKey is LCSNSLFHUMNNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O3/c1-25-17-26-19-34(2,41-33(40)37-32(27-11-5-3-6-12-27)28-13-7-4-8-14-28)24-35(18-25,20-26)36-21-31(39)38-22-29-15-9-10-16-30(29)23-38/h3-16,25-26,32,36H,17-24H2,1-2H3,(H,37,40).
What are the key properties of [1-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl] N-benzhydrylcarbamate?
[1-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl] N-benzhydrylcarbamate has a molecular weight of 551.73 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl] N-benzhydrylcarbamate is sourced from PubChem (CID 170606019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).