4-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzamide

C25H27Cl2N3O4 — CID 66910643

IUPAC4-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzamide
SMILESCC(C)(Oc1ccc(Cl)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc(C(N)=O)cc1
InChIInChI=1S/C25H27Cl2N3O4/c1-25(2,34-21-10-7-16(26)11-20(21)27)24(33)29-17-12-18-8-9-19(13-17)30(18)23(32)15-5-3-14(4-6-15)22(28)31/h3-7,10-11,17-19H,8-9,12-13H2,1-2H3,(H2,28,31)(H,29,33)/t17?,18-,19+
InChIKeyRKXCTMCIXBEVPT-YQQQUEKLSA-N
MW504.41 g/mol
LogP4.20
Rot. Bonds6

About 4-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzamide

4-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzamide (PubChem CID 66910643) has the molecular formula C25H27Cl2N3O4 and a molecular weight of 504.41 g/mol. Its IUPAC name is 4-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzamide.

Molecular Properties

Compound Name4-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzamide
PubChem CID66910643
Molecular FormulaC25H27Cl2N3O4
Molecular Weight504.41 g/mol
Exact Mass503.14
IUPAC Name4-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzamide
SMILESCC(C)(Oc1ccc(Cl)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc(C(N)=O)cc1
InChIInChI=1S/C25H27Cl2N3O4/c1-25(2,34-21-10-7-16(26)11-20(21)27)24(33)29-17-12-18-8-9-19(13-17)30(18)23(32)15-5-3-14(4-6-15)22(28)31/h3-7,10-11,17-19H,8-9,12-13H2,1-2H3,(H2,28,31)(H,29,33)/t17?,18-,19+
InChIKeyRKXCTMCIXBEVPT-YQQQUEKLSA-N
XLogP4.20
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzamide?
The IUPAC name of 4-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzamide (CID 66910643) is 4-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzamide.
What is the SMILES notation for 4-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzamide?
The canonical SMILES for 4-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzamide is CC(C)(Oc1ccc(Cl)cc1Cl)C(=O)NC1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzamide?
The InChIKey is RKXCTMCIXBEVPT-YQQQUEKLSA-N. The full InChI is InChI=1S/C25H27Cl2N3O4/c1-25(2,34-21-10-7-16(26)11-20(21)27)24(33)29-17-12-18-8-9-19(13-17)30(18)23(32)15-5-3-14(4-6-15)22(28)31/h3-7,10-11,17-19H,8-9,12-13H2,1-2H3,(H2,28,31)(H,29,33)/t17?,18-,19+.
What are the key properties of 4-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzamide?
4-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzamide has a molecular weight of 504.41 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-3-[[2-(2,4-dichlorophenoxy)-2-methylpropanoyl]amino]-8-azabicyclo[3.2.1]octane-8-carbonyl]benzamide is sourced from PubChem (CID 66910643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).