CID 167615325

C48H45BCl4N4NaO6 — CID 167615325

IUPAC—
SMILESO=CCc1ccc(C(=O)c2ccccc2Cl)cc1N1CC[C@H](Oc2ncccc2Cl)C1.OCCc1ccc(C(O)c2ccccc2Cl)cc1N1CC[C@H](Oc2ncccc2Cl)C1.[B].[H-].[Na+]
InChIInChI=1S/C24H24Cl2N2O3.C24H20Cl2N2O3.B.Na.H/c2*25-20-5-2-1-4-19(20)23(30)17-8-7-16(10-13-29)22(14-17)28-12-9-18(15-28)31-24-21(26)6-3-11-27-24;;;/h1-8,11,14,18,23,29-30H,9-10,12-13,15H2;1-8,11,13-14,18H,9-10,12,15H2;;;/q;;;+1;-1/t18-,23?;18-;;;/m00.../s1
InChIKeyIYDKPPATGVXAKQ-NKNHCWPGSA-N
MW949.52 g/mol
LogP6.42
Rot. Bonds14

About CID 167615325

CID 167615325 (PubChem CID 167615325) has the molecular formula C48H45BCl4N4NaO6 and a molecular weight of 949.52 g/mol.

Molecular Properties

Compound NameCID 167615325
PubChem CID167615325
Molecular FormulaC48H45BCl4N4NaO6
Molecular Weight949.52 g/mol
Exact Mass947.21
IUPAC Name—
SMILESO=CCc1ccc(C(=O)c2ccccc2Cl)cc1N1CC[C@H](Oc2ncccc2Cl)C1.OCCc1ccc(C(O)c2ccccc2Cl)cc1N1CC[C@H](Oc2ncccc2Cl)C1.[B].[H-].[Na+]
InChIInChI=1S/C24H24Cl2N2O3.C24H20Cl2N2O3.B.Na.H/c2*25-20-5-2-1-4-19(20)23(30)17-8-7-16(10-13-29)22(14-17)28-12-9-18(15-28)31-24-21(26)6-3-11-27-24;;;/h1-8,11,14,18,23,29-30H,9-10,12-13,15H2;1-8,11,13-14,18H,9-10,12,15H2;;;/q;;;+1;-1/t18-,23?;18-;;;/m00.../s1
InChIKeyIYDKPPATGVXAKQ-NKNHCWPGSA-N
XLogP6.42
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.52
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2-chlorophenyl)-[3-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-(2-hydroxyethyl)phenyl]methanone
CID 156815577
2-[2-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy-(4-methylphenyl)methyl]phenyl]ethanol
CID 156815413
(2-chlorophenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol
CID 156815660
CID 167669175
CID 167669175
2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)benzaldehyde
CID 156815130
2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(2-ethylphenyl)sulfanylphenyl]ethanol
CID 166004260
[4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(3-methylphenyl)methanone
CID 166683324
4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-N-(4-fluorophenyl)-3-(2-hydroxyethyl)benzamide
CID 166683343
(2-ethylphenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol
CID 156814816
methyl 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)benzoate
CID 156814660
2-[2-[(3S)-3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol
CID 175337425
[4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(6-ethylcyclohexa-1,5-dien-1-yl)methanol
CID 156815464

Frequently Asked Questions

What is the IUPAC name of CID 167615325?
The IUPAC name of CID 167615325 (CID 167615325) is not available.
What is the SMILES notation for CID 167615325?
The canonical SMILES for CID 167615325 is O=CCc1ccc(C(=O)c2ccccc2Cl)cc1N1CC[C@H](Oc2ncccc2Cl)C1.OCCc1ccc(C(O)c2ccccc2Cl)cc1N1CC[C@H](Oc2ncccc2Cl)C1.[B].[H-].[Na+].
What is the InChIKey of CID 167615325?
The InChIKey is IYDKPPATGVXAKQ-NKNHCWPGSA-N. The full InChI is InChI=1S/C24H24Cl2N2O3.C24H20Cl2N2O3.B.Na.H/c2*25-20-5-2-1-4-19(20)23(30)17-8-7-16(10-13-29)22(14-17)28-12-9-18(15-28)31-24-21(26)6-3-11-27-24;;;/h1-8,11,14,18,23,29-30H,9-10,12-13,15H2;1-8,11,13-14,18H,9-10,12,15H2;;;/q;;;+1;-1/t18-,23?;18-;;;/m00.../s1.
What are the key properties of CID 167615325?
CID 167615325 has a molecular weight of 949.52 g/mol, XLogP of 6.42, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167615325 is sourced from PubChem (CID 167615325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).