1-[[2-(N-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropane-1-carboxylic acid

C29H41N3O3 — CID 90268770

About 1-[[2-(N-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropane-1-carboxylic acid

1-[[2-(N-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 90268770) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is 1-[[2-(N-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-(N-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropane-1-carboxylic acid
• PubChem CID: 90268770
• Molecular Formula: C29H41N3O3
• Molecular Weight: 479.67 g/mol
• Exact Mass: 479.31
• IUPAC Name: 1-[[2-(N-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropane-1-carboxylic acid
• SMILES: O=C(CNC1(C(=O)O)CC1)N(c1ccccc1)C1CC2CCCC(C1)N2C1CC2CCCC(C2)C1
• InChI: InChI=1S/C29H41N3O3/c33-27(19-30-29(12-13-29)28(34)35)32(22-8-2-1-3-9-22)26-17-23-10-5-11-24(18-26)31(23)25-15-20-6-4-7-21(14-20)16-25/h1-3,8-9,20-21,23-26,30H,4-7,10-19H2,(H,34,35)
• InChIKey: VZMGMULPWPAWGU-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.67
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(N-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[2-(N-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropane-1-carboxylic acid (CID 90268770) is 1-[[2-(N-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[2-(N-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[2-(N-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropane-1-carboxylic acid is O=C(CNC1(C(=O)O)CC1)N(c1ccccc1)C1CC2CCCC(C1)N2C1CC2CCCC(C2)C1.

What is the InChIKey of 1-[[2-(N-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropane-1-carboxylic acid?

The InChIKey is VZMGMULPWPAWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O3/c33-27(19-30-29(12-13-29)28(34)35)32(22-8-2-1-3-9-22)26-17-23-10-5-11-24(18-26)31(23)25-15-20-6-4-7-21(14-20)16-25/h1-3,8-9,20-21,23-26,30H,4-7,10-19H2,(H,34,35).

What are the key properties of 1-[[2-(N-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropane-1-carboxylic acid?

1-[[2-(N-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 479.67 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(N-[9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]anilino)-2-oxoethyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90268770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).