5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]benzoic acid;5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide

C48H53Cl4N5O7 — CID 87711445

IUPAC5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]benzoic acid;5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(Cl)ccc1OCC(=O)NC1C[C@H]2CC[C@@H](C1)N2Cc1ccc(Cl)cc1.O=C(COc1ccc(Cl)cc1C(=O)O)NC1C[C@H]2CC[C@@H](C1)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H29Cl2N3O3.C23H24Cl2N2O4/c1-29(2)25(32)22-11-18(27)7-10-23(22)33-15-24(31)28-19-12-20-8-9-21(13-19)30(20)14-16-3-5-17(26)6-4-16;24-15-3-1-14(2-4-15)12-27-18-6-7-19(27)11-17(10-18)26-22(28)13-31-21-8-5-16(25)9-20(21)23(29)30/h3-7,10-11,19-21H,8-9,12-15H2,1-2H3,(H,28,31);1-5,8-9,17-19H,6-7,10-13H2,(H,26,28)(H,29,30)/t19?,20-,21+;17?,18-,19+
InChIKeyDCKYQYGLOCSLGT-OSRMPYCZSA-N
MW953.79 g/mol
LogP8.77
Rot. Bonds14

About 5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]benzoic acid;5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide

5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]benzoic acid;5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide (PubChem CID 87711445) has the molecular formula C48H53Cl4N5O7 and a molecular weight of 953.79 g/mol. Its IUPAC name is 5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]benzoic acid;5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]benzoic acid;5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide
PubChem CID87711445
Molecular FormulaC48H53Cl4N5O7
Molecular Weight953.79 g/mol
Exact Mass951.27
IUPAC Name5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]benzoic acid;5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(Cl)ccc1OCC(=O)NC1C[C@H]2CC[C@@H](C1)N2Cc1ccc(Cl)cc1.O=C(COc1ccc(Cl)cc1C(=O)O)NC1C[C@H]2CC[C@@H](C1)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H29Cl2N3O3.C23H24Cl2N2O4/c1-29(2)25(32)22-11-18(27)7-10-23(22)33-15-24(31)28-19-12-20-8-9-21(13-19)30(20)14-16-3-5-17(26)6-4-16;24-15-3-1-14(2-4-15)12-27-18-6-7-19(27)11-17(10-18)26-22(28)13-31-21-8-5-16(25)9-20(21)23(29)30/h3-7,10-11,19-21H,8-9,12-15H2,1-2H3,(H,28,31);1-5,8-9,17-19H,6-7,10-13H2,(H,26,28)(H,29,30)/t19?,20-,21+;17?,18-,19+
InChIKeyDCKYQYGLOCSLGT-OSRMPYCZSA-N
XLogP8.77
TPSA140.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.79
LogP ≤ 58.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]benzoic acid;5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide with MolForge

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Launch Full Analysis

Related Compounds

2-(2-amino-4-chlorophenoxy)-N-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 68821618
N-[5-chloro-2-[2-[[(1S,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]phenyl]piperidine-3-carboxamide
CID 12003723
2-(2-bromo-4-chlorophenoxy)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide
CID 24504200
2-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-5-chlorobenzoic acid
CID 60676595
2-[2-[(1-benzylpyrrolidin-3-yl)amino]-2-oxoethoxy]-5-chlorobenzamide
CID 24598910
5-chloro-N-[2-[[(1R,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-methoxy-4-(methylamino)benzamide
CID 12003417
3-[[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 68820948
3-chloro-N-[3-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]benzamide
CID 12003231
N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide
CID 68821614
5-chloro-2-(2-oxopropoxy)benzoic acid
CID 9118654
2-[2-(benzylamino)-2-oxoethoxy]-5-chlorobenzoic acid
CID 45417869
5-chloro-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid
CID 43216932

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]benzoic acid;5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide?
The IUPAC name of 5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]benzoic acid;5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide (CID 87711445) is 5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]benzoic acid;5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]benzoic acid;5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide?
The canonical SMILES for 5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]benzoic acid;5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide is CN(C)C(=O)c1cc(Cl)ccc1OCC(=O)NC1C[C@H]2CC[C@@H](C1)N2Cc1ccc(Cl)cc1.O=C(COc1ccc(Cl)cc1C(=O)O)NC1C[C@H]2CC[C@@H](C1)N2Cc1ccc(Cl)cc1.
What is the InChIKey of 5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]benzoic acid;5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide?
The InChIKey is DCKYQYGLOCSLGT-OSRMPYCZSA-N. The full InChI is InChI=1S/C25H29Cl2N3O3.C23H24Cl2N2O4/c1-29(2)25(32)22-11-18(27)7-10-23(22)33-15-24(31)28-19-12-20-8-9-21(13-19)30(20)14-16-3-5-17(26)6-4-16;24-15-3-1-14(2-4-15)12-27-18-6-7-19(27)11-17(10-18)26-22(28)13-31-21-8-5-16(25)9-20(21)23(29)30/h3-7,10-11,19-21H,8-9,12-15H2,1-2H3,(H,28,31);1-5,8-9,17-19H,6-7,10-13H2,(H,26,28)(H,29,30)/t19?,20-,21+;17?,18-,19+.
What are the key properties of 5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]benzoic acid;5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide?
5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]benzoic acid;5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide has a molecular weight of 953.79 g/mol, XLogP of 8.77, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]benzoic acid;5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 87711445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).