CID 69332483

C27H24BrCl2N3NaO4 — CID 69332483

IUPAC—
SMILESNc1cc(Cl)ccc1CN1C(=O)c2cc(Br)ccc2N(CCCCC(=O)O)C(=O)C1c1ccc(Cl)cc1.[Na]
InChIInChI=1S/C27H24BrCl2N3O4.Na/c28-18-7-11-23-21(13-18)26(36)33(15-17-6-10-20(30)14-22(17)31)25(16-4-8-19(29)9-5-16)27(37)32(23)12-2-1-3-24(34)35;/h4-11,13-14,25H,1-3,12,15,31H2,(H,34,35);
InChIKeySULTUAXCCIZLJQ-UHFFFAOYSA-N
MW628.31 g/mol
LogP5.94
Rot. Bonds8

About CID 69332483

CID 69332483 (PubChem CID 69332483) has the molecular formula C27H24BrCl2N3NaO4 and a molecular weight of 628.31 g/mol.

Molecular Properties

Compound NameCID 69332483
PubChem CID69332483
Molecular FormulaC27H24BrCl2N3NaO4
Molecular Weight628.31 g/mol
Exact Mass626.02
IUPAC Name—
SMILESNc1cc(Cl)ccc1CN1C(=O)c2cc(Br)ccc2N(CCCCC(=O)O)C(=O)C1c1ccc(Cl)cc1.[Na]
InChIInChI=1S/C27H24BrCl2N3O4.Na/c28-18-7-11-23-21(13-18)26(36)33(15-17-6-10-20(30)14-22(17)31)25(16-4-8-19(29)9-5-16)27(37)32(23)12-2-1-3-24(34)35;/h4-11,13-14,25H,1-3,12,15,31H2,(H,34,35);
InChIKeySULTUAXCCIZLJQ-UHFFFAOYSA-N
XLogP5.94
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.31
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(2-amino-4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-1-[4-(4-methylpiperazin-1-yl)butyl]-3H-1,4-benzodiazepine-2,5-dione
CID 11953139
7-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]heptanoic acid
CID 11952857
4-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]butanoic acid
CID 11952859
tert-butyl 5-[(3R)-3-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethyl]-7-(2-hydroxyethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoate
CID 69332189
3-(4-chlorophenyl)-4-[(4-chloro-2-prop-2-enoxyphenyl)methyl]-7-iodo-1-[2-(2-methoxyethoxy)ethyl]-3H-1,4-benzodiazepine-2,5-dione
CID 11953250
sodium;5-[4-[1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3,4a-dihydroquinoxalin-1-yl]pentanoic acid;hydride
CID 173198023
5-[(3S)-4-[(1R)-1-(4-chlorophenyl)ethyl]-3,7-diiodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid
CID 67556830
4-(6-bromo-2,3-dioxoindol-1-yl)butanoic acid
CID 18072187
5-(5-bromo-2,3-dioxoindol-1-yl)pentanehydrazide
CID 63579731
6-[(2R,3E)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 98377367
1-[(2-amino-4-chlorophenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79181701
1-[(2-amino-4-chlorophenyl)methyl]-5-bromopyridin-2-one
CID 55036985

Frequently Asked Questions

What is the IUPAC name of CID 69332483?
The IUPAC name of CID 69332483 (CID 69332483) is not available.
What is the SMILES notation for CID 69332483?
The canonical SMILES for CID 69332483 is Nc1cc(Cl)ccc1CN1C(=O)c2cc(Br)ccc2N(CCCCC(=O)O)C(=O)C1c1ccc(Cl)cc1.[Na].
What is the InChIKey of CID 69332483?
The InChIKey is SULTUAXCCIZLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrCl2N3O4.Na/c28-18-7-11-23-21(13-18)26(36)33(15-17-6-10-20(30)14-22(17)31)25(16-4-8-19(29)9-5-16)27(37)32(23)12-2-1-3-24(34)35;/h4-11,13-14,25H,1-3,12,15,31H2,(H,34,35);.
What are the key properties of CID 69332483?
CID 69332483 has a molecular weight of 628.31 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69332483 is sourced from PubChem (CID 69332483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).