(1R,5S)-3-acetyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

C17H21Cl2N3O2 — CID 133127043

IUPAC(1R,5S)-3-acetyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
SMILESCC(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)NCc1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C17H21Cl2N3O2/c1-11(23)21-8-12-2-5-15(10-21)22(9-12)17(24)20-7-13-3-4-14(18)6-16(13)19/h3-4,6,12,15H,2,5,7-10H2,1H3,(H,20,24)/t12-,15+/m1/s1
InChIKeyJAEDSNHULGJOJD-DOMZBBRYSA-N
MW370.28 g/mol
LogP3.15
Rot. Bonds2

About (1R,5S)-3-acetyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

(1R,5S)-3-acetyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide (PubChem CID 133127043) has the molecular formula C17H21Cl2N3O2 and a molecular weight of 370.28 g/mol. Its IUPAC name is (1R,5S)-3-acetyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-3-acetyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
PubChem CID133127043
Molecular FormulaC17H21Cl2N3O2
Molecular Weight370.28 g/mol
Exact Mass369.10
IUPAC Name(1R,5S)-3-acetyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
SMILESCC(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)NCc1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C17H21Cl2N3O2/c1-11(23)21-8-12-2-5-15(10-21)22(9-12)17(24)20-7-13-3-4-14(18)6-16(13)19/h3-4,6,12,15H,2,5,7-10H2,1H3,(H,20,24)/t12-,15+/m1/s1
InChIKeyJAEDSNHULGJOJD-DOMZBBRYSA-N
XLogP3.15
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,5S)-3-acetyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide with MolForge

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Related Compounds

N-[(4-bromo-2-chlorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 47447532
(3R)-3-amino-N-[(2,4-dichlorophenyl)methyl]piperidine-1-carboxamide
CID 126422673
(2S)-1-N,2-N-bis[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxamide
CID 139551537
N-[(2,4-dichlorophenyl)methyl]-3-(2-hydroxypropyl)morpholine-4-carboxamide
CID 86795720
(2R)-2-(2-amino-2-oxoethyl)-N-[(2,4-dichlorophenyl)methyl]piperidine-1-carboxamide
CID 126431385
1-[(1R,5S)-6-(anthracene-9-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133130081
4-(4-chlorophenoxy)-N-[(2,4-dichlorophenyl)methyl]piperidine-1-carboxamide
CID 24748603
N-[(2,4-dichlorophenyl)methyl]-3-phenoxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 66927664
(2S)-N-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 132530671
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 7611715
1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-[(2,4-dichlorophenyl)methyl]-1-methylurea
CID 131949003
4-[(cyclooctanecarbonylamino)methyl]-N-[(2,4-dichlorophenyl)methyl]piperidine-1-carboxamide;methane
CID 173135978

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-acetyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The IUPAC name of (1R,5S)-3-acetyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide (CID 133127043) is (1R,5S)-3-acetyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide.
What is the SMILES notation for (1R,5S)-3-acetyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The canonical SMILES for (1R,5S)-3-acetyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide is CC(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)NCc1ccc(Cl)cc1Cl)C2.
What is the InChIKey of (1R,5S)-3-acetyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The InChIKey is JAEDSNHULGJOJD-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H21Cl2N3O2/c1-11(23)21-8-12-2-5-15(10-21)22(9-12)17(24)20-7-13-3-4-14(18)6-16(13)19/h3-4,6,12,15H,2,5,7-10H2,1H3,(H,20,24)/t12-,15+/m1/s1.
What are the key properties of (1R,5S)-3-acetyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
(1R,5S)-3-acetyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide has a molecular weight of 370.28 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-acetyl-N-[(2,4-dichlorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide is sourced from PubChem (CID 133127043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).