(2R)-3-(4-chlorophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide

C26H32ClN3O3 — CID 54587188

IUPAC(2R)-3-(4-chlorophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide
SMILESCOc1ccc(CC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)NC2C[C@H]3CC[C@@H](C2)N3C)cc1
InChIInChI=1S/C26H32ClN3O3/c1-30-21-9-10-22(30)16-20(15-21)28-26(32)24(13-17-3-7-19(27)8-4-17)29-25(31)14-18-5-11-23(33-2)12-6-18/h3-8,11-12,20-22,24H,9-10,13-16H2,1-2H3,(H,28,32)(H,29,31)/t20?,21-,22+,24-/m1/s1
InChIKeyHQFLWOURXMVMMC-PQFKCJEGSA-N
MW470.01 g/mol
LogP3.36
Rot. Bonds8

About (2R)-3-(4-chlorophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide

(2R)-3-(4-chlorophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide (PubChem CID 54587188) has the molecular formula C26H32ClN3O3 and a molecular weight of 470.01 g/mol. Its IUPAC name is (2R)-3-(4-chlorophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide.

Molecular Properties

Compound Name(2R)-3-(4-chlorophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide
PubChem CID54587188
Molecular FormulaC26H32ClN3O3
Molecular Weight470.01 g/mol
Exact Mass469.21
IUPAC Name(2R)-3-(4-chlorophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide
SMILESCOc1ccc(CC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)NC2C[C@H]3CC[C@@H](C2)N3C)cc1
InChIInChI=1S/C26H32ClN3O3/c1-30-21-9-10-22(30)16-20(15-21)28-26(32)24(13-17-3-7-19(27)8-4-17)29-25(31)14-18-5-11-23(33-2)12-6-18/h3-8,11-12,20-22,24H,9-10,13-16H2,1-2H3,(H,28,32)(H,29,31)/t20?,21-,22+,24-/m1/s1
InChIKeyHQFLWOURXMVMMC-PQFKCJEGSA-N
XLogP3.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.01
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-3-(4-chlorophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-chlorophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide?
The IUPAC name of (2R)-3-(4-chlorophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide (CID 54587188) is (2R)-3-(4-chlorophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide.
What is the SMILES notation for (2R)-3-(4-chlorophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide?
The canonical SMILES for (2R)-3-(4-chlorophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide is COc1ccc(CC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)NC2C[C@H]3CC[C@@H](C2)N3C)cc1.
What is the InChIKey of (2R)-3-(4-chlorophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide?
The InChIKey is HQFLWOURXMVMMC-PQFKCJEGSA-N. The full InChI is InChI=1S/C26H32ClN3O3/c1-30-21-9-10-22(30)16-20(15-21)28-26(32)24(13-17-3-7-19(27)8-4-17)29-25(31)14-18-5-11-23(33-2)12-6-18/h3-8,11-12,20-22,24H,9-10,13-16H2,1-2H3,(H,28,32)(H,29,31)/t20?,21-,22+,24-/m1/s1.
What are the key properties of (2R)-3-(4-chlorophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide?
(2R)-3-(4-chlorophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide has a molecular weight of 470.01 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-chlorophenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propanamide is sourced from PubChem (CID 54587188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).