CID 167575287

C46H43BCl2N6NaO6 — CID 167575287

IUPAC—
SMILESNC(=O)c1cc(C(=O)c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.NC(=O)c1cc(C(O)c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[B].[H-].[Na+]
InChIInChI=1S/C23H22ClN3O3.C23H20ClN3O3.B.Na.H/c2*24-19-7-4-11-26-23(19)30-17-10-12-27(14-17)20-9-8-16(13-18(20)22(25)29)21(28)15-5-2-1-3-6-15;;;/h1-9,11,13,17,21,28H,10,12,14H2,(H2,25,29);1-9,11,13,17H,10,12,14H2,(H2,25,29);;;/q;;;+1;-1/t17-,21?;17-;;;/m00.../s1
InChIKeyOFEMGWJPTKGCAO-AETSTSKKSA-N
MW880.59 g/mol
LogP4.03
Rot. Bonds12

About CID 167575287

CID 167575287 (PubChem CID 167575287) has the molecular formula C46H43BCl2N6NaO6 and a molecular weight of 880.59 g/mol.

Molecular Properties

Compound NameCID 167575287
PubChem CID167575287
Molecular FormulaC46H43BCl2N6NaO6
Molecular Weight880.59 g/mol
Exact Mass879.26
IUPAC Name—
SMILESNC(=O)c1cc(C(=O)c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.NC(=O)c1cc(C(O)c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[B].[H-].[Na+]
InChIInChI=1S/C23H22ClN3O3.C23H20ClN3O3.B.Na.H/c2*24-19-7-4-11-26-23(19)30-17-10-12-27(14-17)20-9-8-16(13-18(20)22(25)29)21(28)15-5-2-1-3-6-15;;;/h1-9,11,13,17,21,28H,10,12,14H2,(H2,25,29);1-9,11,13,17H,10,12,14H2,(H2,25,29);;;/q;;;+1;-1/t17-,21?;17-;;;/m00.../s1
InChIKeyOFEMGWJPTKGCAO-AETSTSKKSA-N
XLogP4.03
TPSA174.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500880.59
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(S)-(4-(3-(3-chloropyridin-2-yloxy)pyrrolidin-1-yl)-3-(hydroxymethyl)phenyl)(4-fluorophenyl)methanone
CID 156815521
5-[2-[2-[6-[1-[4-[(2-ethylphenyl)-hydroxymethyl]-2-(hydroxymethyl)phenyl]pyrrolidin-3-yl]oxy-5-fluoro-3-pyridinyl]ethyl]benzoyl]-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde
CID 156814388
5-[2-[2-[6-[(3S)-1-[4-(2-ethylbenzoyl)-2-(hydroxymethyl)phenyl]pyrrolidin-3-yl]oxy-5-fluoro-3-pyridinyl]ethyl]benzoyl]-2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzaldehyde
CID 156814583
[4-[3-[(3-Chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(4-fluorophenyl)methanone
CID 170313424
(S)-5-benzyl-2-(3-(3-chloropyridin-2-yloxy)pyrrolidin-1-yl)benzamide
CID 156814426
(S)-5-benzoyl-2-(3-(3-chloropyridin-2-yloxy)pyrrolidin-1-yl)benzamide
CID 156814618
(S)-4-(3-(3-chloropyridin-2-yloxy)pyrrolidin-1-yl)-3-(2-hydroxyethyl)-N-phenylbenzamide
CID 156814633
(S)-(4-chlorophenyl)(4-(3-(3-chloropyridin-2-yloxy)pyrrolidin-1-yl)-3-(hydroxymethyl)phenyl)methanone
CID 156814664
[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-[4-(methoxymethyl)phenyl]methanone
CID 156814972
(R)-2-(3-(3-chloropyridin-2-yloxy)pyrrolidin-1-yl)-5-(pyridin-2-yl)benzamide
CID 156815080
2-((S)-3-(3-chloropyridin-2-yloxy)pyrrolidin-1-yl)-5-(hydroxy(phenyl)methyl)benzamide
CID 156815199
(S)-(4-(3-(3-chloropyridin-2-yloxy)pyrrolidin-1-yl)-3-(hydroxymethyl)phenyl)(m-tolyl)methanone
CID 156815257

Frequently Asked Questions

What is the IUPAC name of CID 167575287?
The IUPAC name of CID 167575287 (CID 167575287) is not available.
What is the SMILES notation for CID 167575287?
The canonical SMILES for CID 167575287 is NC(=O)c1cc(C(=O)c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.NC(=O)c1cc(C(O)c2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[B].[H-].[Na+].
What is the InChIKey of CID 167575287?
The InChIKey is OFEMGWJPTKGCAO-AETSTSKKSA-N. The full InChI is InChI=1S/C23H22ClN3O3.C23H20ClN3O3.B.Na.H/c2*24-19-7-4-11-26-23(19)30-17-10-12-27(14-17)20-9-8-16(13-18(20)22(25)29)21(28)15-5-2-1-3-6-15;;;/h1-9,11,13,17,21,28H,10,12,14H2,(H2,25,29);1-9,11,13,17H,10,12,14H2,(H2,25,29);;;/q;;;+1;-1/t17-,21?;17-;;;/m00.../s1.
What are the key properties of CID 167575287?
CID 167575287 has a molecular weight of 880.59 g/mol, XLogP of 4.03, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167575287 is sourced from PubChem (CID 167575287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).